iterations/neb0_image08_iter1_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 2025.06.30  19:26:31
 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  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.095  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.088  0.383  0.463-  43 1.60  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  0.341  0.350  0.537-  39 1.64  43 1.64  35 1.65  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.374  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.319  0.597  0.614-  39 1.62  94 1.63  99 1.63  51 1.64
  11  0.108  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.083  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.340  0.841  0.539-  57 1.61  51 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  0.813  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.591  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.595  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.833  0.354  0.536-  72 1.57  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  0.816  0.657  0.653-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.599  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.585  0.926  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.852  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.836  0.856  0.545-  90 1.64  82 1.66  88 1.68  86 1.71
  29  0.964  0.388  0.651-  98 1.62  70 1.63  62 1.68  47 1.68
  30  0.545  0.216  0.653-  95 1.61  78 1.62  96 1.64  76 1.67
  31  0.624  0.482  0.717- 100 1.53  95 1.59  92 1.62 101 2.08
  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  0.307  0.188  0.553-   3 1.64   7 1.65
  36  0.149  0.272  0.108- 103 0.97   4 1.67
  37  0.151  0.280  0.415-   1 1.62   5 1.62
  38  0.413  0.493  0.268-   9 1.62   6 1.63
  39  0.354  0.441  0.595-  10 1.62   7 1.64
  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  0.192  0.406  0.514-   5 1.60   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.151  0.075  0.637- 111 0.98   3 1.63
  46  0.009  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  48  0.045  0.523  0.110- 104 1.00   4 1.61
  49  0.065  0.530  0.431-   5 1.63   8 1.63
  50  0.303  0.745  0.268-   9 1.63  13 1.63
  51  0.375  0.688  0.561-  14 1.61  10 1.64
  52  0.160  0.766  0.107- 105 0.97  11 1.67
  53  0.139  0.781  0.412-  12 1.62   8 1.62
  54  0.416  0.995  0.269-   2 1.63  13 1.63
  55  0.372  0.943  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  0.182  0.867  0.520-  14 1.63  12 1.63
  60  0.272  0.580  0.359-   8 1.63   9 1.63
  61  0.023  0.645  0.327-  23 1.62   8 1.62
  62  0.933  0.545  0.677-  29 1.68  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  0.781  0.200  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  0.915  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  0.700  0.437  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.668  0.096  0.651-  17 1.65  30 1.67
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.148  0.663-  30 1.62   3 1.64
  79  0.549  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  0.826  0.719  0.587-  28 1.66  24 1.66
  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  0.886  0.978  0.593-  17 1.66  28 1.71
  87  0.980  0.838  0.183-  27 1.62  11 1.62
  88  0.931  0.832  0.486-  12 1.63  28 1.68
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.688  0.908  0.519-  28 1.64  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.675  0.570  0.662-  31 1.62  24 1.63
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.401  0.613  0.675- 117 1.24  10 1.63
  95  0.569  0.334  0.700-  31 1.59  30 1.61
  96  0.544  0.276  0.587- 110 0.98  30 1.64
  97  0.831  0.782  0.699- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.161  0.650  0.623- 114 0.98  10 1.63
 100  0.742  0.447  0.757- 115 0.91  31 1.53
 101  0.506  0.591  0.775- 116 0.86  31 2.08
 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  0.614  0.232  0.563-  96 0.98
 111  0.081  0.018  0.618-  45 0.98
 112  0.770  0.860  0.695-  97 0.97
 113  0.146  0.268  0.673-  98 0.98
 114  0.109  0.617  0.655-  99 0.98
 115  0.816  0.499  0.766- 100 0.91
 116  0.541  0.566  0.807- 101 0.86
 117  0.366  0.697  0.712-  94 1.24
 
  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
     0.304179370  0.089301690  0.609357270
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.340977260  0.349831600  0.537014240
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.319300780  0.596777270  0.614470140
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.340184790  0.840923830  0.538695480
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.812727540  0.121752160  0.616546630
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832604600  0.353610940  0.536151720
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.816191930  0.657091800  0.652599480
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.835522020  0.856271740  0.545097110
     0.964343760  0.388396120  0.650664600
     0.545192140  0.215786840  0.652736840
     0.624204210  0.482265450  0.716856600
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.306674030  0.188290600  0.552829390
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.354191750  0.440861340  0.595431370
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.192290980  0.405951910  0.514483680
     0.261885800  0.073200270  0.356510000
     0.151067130  0.074940530  0.636915690
     0.008559350  0.147641230  0.336342060
     0.896106330  0.230985490  0.657583540
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.374734920  0.687928010  0.560526530
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.372309720  0.943101840  0.592061470
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.181516640  0.867471520  0.519813230
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.933103100  0.545137220  0.677016320
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.781445120  0.200276920  0.555803890
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.915374890  0.429952640  0.586340610
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.700493160  0.436904730  0.514726410
     0.753356380  0.100451130  0.360046030
     0.668084610  0.095898900  0.651341800
     0.502812360  0.188906410  0.338139770
     0.394833380  0.148208070  0.663193940
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.825555160  0.719079000  0.586651320
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.885583740  0.978347210  0.593388110
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.688045510  0.908495440  0.519467170
     0.770772090  0.624976230  0.359995680
     0.675095550  0.569833420  0.661772490
     0.514737690  0.684396840  0.334435130
     0.401142910  0.612551200  0.674954740
     0.568829100  0.333800890  0.699831880
     0.544373770  0.275872540  0.587161880
     0.830959180  0.781764960  0.699171720
     0.120916990  0.365067560  0.672111620
     0.161470270  0.649944630  0.622597290
     0.742031440  0.446957760  0.757160730
     0.505668520  0.591334720  0.775277210
     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
     0.613882280  0.232425330  0.562802680
     0.081382490  0.017852060  0.618488830
     0.769738860  0.859957940  0.695334030
     0.146104870  0.267675520  0.672975780
     0.108862390  0.616502050  0.655223010
     0.816481250  0.498781570  0.766286660
     0.541061650  0.565939270  0.807208520
     0.366479630  0.696937480  0.711794950

  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
   0.30417937  0.08930169  0.60935727
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34097726  0.34983160  0.53701424
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31930078  0.59677727  0.61447014
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.34018479  0.84092383  0.53869548
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.81272754  0.12175216  0.61654663
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83260460  0.35361094  0.53615172
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81619193  0.65709180  0.65259948
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83552202  0.85627174  0.54509711
   0.96434376  0.38839612  0.65066460
   0.54519214  0.21578684  0.65273684
   0.62420421  0.48226545  0.71685660
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30667403  0.18829060  0.55282939
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35419175  0.44086134  0.59543137
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19229098  0.40595191  0.51448368
   0.26188580  0.07320027  0.35651000
   0.15106713  0.07494053  0.63691569
   0.00855935  0.14764123  0.33634206
   0.89610633  0.23098549  0.65758354
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.37473492  0.68792801  0.56052653
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37230972  0.94310184  0.59206147
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18151664  0.86747152  0.51981323
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.93310310  0.54513722  0.67701632
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.78144512  0.20027692  0.55580389
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91537489  0.42995264  0.58634061
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70049316  0.43690473  0.51472641
   0.75335638  0.10045113  0.36004603
   0.66808461  0.09589890  0.65134180
   0.50281236  0.18890641  0.33813977
   0.39483338  0.14820807  0.66319394
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82555516  0.71907900  0.58665132
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88558374  0.97834721  0.59338811
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68804551  0.90849544  0.51946717
   0.77077209  0.62497623  0.35999568
   0.67509555  0.56983342  0.66177249
   0.51473769  0.68439684  0.33443513
   0.40114291  0.61255120  0.67495474
   0.56882910  0.33380089  0.69983188
   0.54437377  0.27587254  0.58716188
   0.83095918  0.78176496  0.69917172
   0.12091699  0.36506756  0.67211162
   0.16147027  0.64994463  0.62259729
   0.74203144  0.44695776  0.75716073
   0.50566852  0.59133472  0.77527721
   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
   0.61388228  0.23242533  0.56280268
   0.08138249  0.01785206  0.61848883
   0.76973886  0.85995794  0.69533403
   0.14610487  0.26767552  0.67297578
   0.10886239  0.61650205  0.65522301
   0.81648125  0.49878157  0.76628666
   0.54106165  0.56593927  0.80720852
   0.36647963  0.69693748  0.71179495
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.96402112  0.87018424 14.27582713
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.32259153  3.40887106 12.58099777
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.11136898  5.81518869 14.39560981
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.31486945  8.19423090 12.62038532
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.91947722  1.18639201 14.44425715
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11316566  3.44569815 12.56079093
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.95323535  6.40291277 15.28889179
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.14159393  8.34378584 12.77036066
   9.39687419  3.78465608 15.24356204
   5.31252667  2.10269602 15.29210981
   6.08244557  4.69934887 16.79428703
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.98832988  1.83476386 12.95151004
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.45135775  4.29589397 13.94957560
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.87374484  3.95572532 12.05315902
   2.55189904  0.71328685  8.35220220
   1.47204646  0.73024451 14.92145697
   0.08340505  1.43866339  7.87971415
   8.73194683  2.25079653 15.40565675
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.65153698  6.70339067 13.13183618
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.62790505  9.18988612 13.87062666
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.76875623  8.45292008 12.17801801
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.09245520  5.31199152 15.86092170
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.61465131  1.95156240 13.02119568
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.91970585  4.18959611 13.73660018
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.82582951  4.25733950 12.05884562
   7.34094564  0.97882796  8.43504318
   6.51003023  0.93446957 15.25942726
   4.89956454  1.84076451  7.92183033
   3.84738280  1.44418686 15.53709540
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.04447366  7.00693588 13.74387940
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.62941135  9.53332829 13.90170676
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70453562  8.85267029 12.16991063
   7.51064989  6.08996838  8.43386359
   6.57834707  5.55263919 15.50379413
   5.01576877  6.66898182  7.83503921
   3.90886488  5.96889491 15.81262366
   5.54285278  3.25266269 16.39543734
   5.30455221  2.68819031 13.75584063
   8.09713216  7.61776794 16.37997132
   1.17825384  3.55733513 15.74601596
   1.57341798  6.33326846 14.58601008
   7.23059180  4.35529944 17.73851929
   4.92739587  5.76215474 18.16294639
   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
   5.98186538  2.26482679 13.18516109
   0.79301702  0.17395619 14.48975839
   7.50058177  8.37970535 16.29006315
   1.42369261  2.60831592 15.76626122
   1.06078996  6.00739326 15.35035501
   7.95605457  4.86028723 17.95231866
   5.27227786  5.51469335 18.91102290
   3.57109479  6.79118183 16.67570431
 


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


 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) : 0.4236290E+04  (-0.2386458E+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  =     46139.51994510
  -Hartree energ DENC   =    -76242.97157348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.67463831
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01966369
  eigenvalues    EBANDS =     -1933.01211402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.29047602 eV

  energy without entropy =     4236.27081233  energy(sigma->0) =     4236.28392145


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




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



 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.4659620E+04  (-0.4559867E+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  =     46139.51994510
  -Hartree energ DENC   =    -76242.97157348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.67463831
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01089631
  eigenvalues    EBANDS =     -6592.62306749
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -423.32924483 eV

  energy without entropy =     -423.34014114  energy(sigma->0) =     -423.33287694


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5172014E+03  (-0.5148760E+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  =     46139.51994510
  -Hartree energ DENC   =    -76242.97157348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.67463831
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01405396
  eigenvalues    EBANDS =     -7109.82757748
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -940.53059718 eV

  energy without entropy =     -940.54465114  energy(sigma->0) =     -940.53528183


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1243829E+02  (-0.1239188E+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  =     46139.51994510
  -Hartree energ DENC   =    -76242.97157348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.67463831
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01402963
  eigenvalues    EBANDS =     -7122.26584270
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.96888672 eV

  energy without entropy =     -952.98291635  energy(sigma->0) =     -952.97356326


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4097570E+00  (-0.4092129E+00)
 number of electron     560.0000412 magnetization 
 augmentation part       51.9203749 magnetization 

 Broyden mixing:
  rms(total) = 0.81499E+01    rms(broyden)= 0.81444E+01
  rms(prec ) = 0.84635E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -76242.97157348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.67463831
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01396846
  eigenvalues    EBANDS =     -7122.67553857
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.37864376 eV

  energy without entropy =     -953.39261222  energy(sigma->0) =     -953.38329991


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1088934E+03  (-0.4730389E+02)
 number of electron     560.0000346 magnetization 
 augmentation part       42.2221252 magnetization 

 Broyden mixing:
  rms(total) = 0.37822E+01    rms(broyden)= 0.37799E+01
  rms(prec ) = 0.38153E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1319
  1.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -77560.14061335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.76351777
  PAW double counting   =     45951.86226630   -45555.30576294
  entropy T*S    EENTRO =         0.01159610
  eigenvalues    EBANDS =     -5756.91340283
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.48528286 eV

  energy without entropy =     -844.49687895  energy(sigma->0) =     -844.48914822


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.5334657E+00  (-0.1457749E+01)
 number of electron     560.0000344 magnetization 
 augmentation part       41.5623608 magnetization 

 Broyden mixing:
  rms(total) = 0.14667E+01    rms(broyden)= 0.14664E+01
  rms(prec ) = 0.14952E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2746
  1.2746  1.2746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -77772.30357241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.69064473
  PAW double counting   =     65636.52467942   -65239.61557341
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5555.49670742
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.95181714 eV

  energy without entropy =     -843.96341299  energy(sigma->0) =     -843.95568242


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3659811E+00  (-0.9679297E-01)
 number of electron     560.0000346 magnetization 
 augmentation part       41.7619431 magnetization 

 Broyden mixing:
  rms(total) = 0.60112E+00    rms(broyden)= 0.60110E+00
  rms(prec ) = 0.61901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5605
  1.0862  1.0862  2.5092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -77876.70938978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.69690855
  PAW double counting   =     75697.12056022   -75300.29433410
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5454.64829282
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.58583599 eV

  energy without entropy =     -843.59743184  energy(sigma->0) =     -843.58970127


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.6863673E-01  (-0.4408450E-01)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6909627 magnetization 

 Broyden mixing:
  rms(total) = 0.90485E-01    rms(broyden)= 0.90432E-01
  rms(prec ) = 0.10273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4711
  2.5157  1.3187  1.0250  1.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78009.37877367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.58261878
  PAW double counting   =     83641.04457451   -83244.77091035
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5327.24342046
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51719926 eV

  energy without entropy =     -843.52879511  energy(sigma->0) =     -843.52106454


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.3470506E-02  (-0.6409434E-02)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6566809 magnetization 

 Broyden mixing:
  rms(total) = 0.59298E-01    rms(broyden)= 0.59271E-01
  rms(prec ) = 0.70190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3972
  2.5509  1.6475  1.0190  1.0190  0.7499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78033.23520019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.05504055
  PAW double counting   =     83187.37996297   -82791.06863169
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5303.89361234
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51372875 eV

  energy without entropy =     -843.52532461  energy(sigma->0) =     -843.51759404


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.6346470E-02  (-0.9171055E-03)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6641778 magnetization 

 Broyden mixing:
  rms(total) = 0.30887E-01    rms(broyden)= 0.30881E-01
  rms(prec ) = 0.42788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4590
  2.5234  2.2351  1.0241  1.0241  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78050.03611889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23714729
  PAW double counting   =     82942.55933580   -82546.15759647
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5287.35886196
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.50738228 eV

  energy without entropy =     -843.51897814  energy(sigma->0) =     -843.51124757


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.5081757E-02  (-0.5217290E-03)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6633321 magnetization 

 Broyden mixing:
  rms(total) = 0.12358E-01    rms(broyden)= 0.12349E-01
  rms(prec ) = 0.24481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5278
  3.0267  2.5138  1.1665  1.1665  0.9278  0.9466  0.9466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78069.54179304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38949557
  PAW double counting   =     82653.59114887   -82257.12410866
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5268.06575522
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.50230052 eV

  energy without entropy =     -843.51389638  energy(sigma->0) =     -843.50616581


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.2713962E-03  (-0.5409908E-03)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6681094 magnetization 

 Broyden mixing:
  rms(total) = 0.13580E-01    rms(broyden)= 0.13572E-01
  rms(prec ) = 0.18713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5296
  3.0532  2.5547  1.5209  1.1015  1.1015  1.0200  0.9426  0.9426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78089.96576014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.49786086
  PAW double counting   =     82533.98780285   -82137.46404420
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5247.80660045
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.50202913 eV

  energy without entropy =     -843.51362498  energy(sigma->0) =     -843.50589441


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4299572E-02  (-0.3791950E-03)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6661199 magnetization 

 Broyden mixing:
  rms(total) = 0.79671E-02    rms(broyden)= 0.79548E-02
  rms(prec ) = 0.11359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5033
  3.2349  2.5576  1.7900  1.0765  1.0765  0.9554  0.9554  1.0495  0.8339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78101.41730579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52864080
  PAW double counting   =     82619.52522174   -82223.01636050
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5236.37523690
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.50632870 eV

  energy without entropy =     -843.51792455  energy(sigma->0) =     -843.51019398


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3066439E-02  (-0.5985730E-04)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6646857 magnetization 

 Broyden mixing:
  rms(total) = 0.44900E-02    rms(broyden)= 0.44875E-02
  rms(prec ) = 0.69178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7194
  4.8403  2.7474  2.4484  1.1123  1.1123  1.0797  1.0797  0.9020  0.9361  0.9361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78108.33810202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55514701
  PAW double counting   =     82652.57992611   -82256.07323726
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5229.48184093
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.50939514 eV

  energy without entropy =     -843.52099099  energy(sigma->0) =     -843.51326042


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.3416431E-02  (-0.6071978E-04)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6640765 magnetization 

 Broyden mixing:
  rms(total) = 0.31186E-02    rms(broyden)= 0.31157E-02
  rms(prec ) = 0.39759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7687
  5.8148  2.8104  2.4912  1.1129  1.1129  1.2271  0.9897  0.9897  1.1233  0.9223
  0.8616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78115.77436640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57029055
  PAW double counting   =     82687.43639558   -82290.93163503
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5222.06220821
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51281157 eV

  energy without entropy =     -843.52440742  energy(sigma->0) =     -843.51667686


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1343963E-02  (-0.2004421E-04)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6637722 magnetization 

 Broyden mixing:
  rms(total) = 0.25543E-02    rms(broyden)= 0.25531E-02
  rms(prec ) = 0.30426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7140
  6.0220  2.8247  2.4690  1.6235  1.1439  1.1439  0.9887  0.9887  1.0071  1.0071
  0.8280  0.5212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78117.32565004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57066752
  PAW double counting   =     82683.63503938   -82287.13099624
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5220.51192811
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51415553 eV

  energy without entropy =     -843.52575139  energy(sigma->0) =     -843.51802082


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




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



 eigenvalue-minimisations  :  2805
 total energy-change (2. order) :-0.8924780E-03  (-0.4609303E-05)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6640346 magnetization 

 Broyden mixing:
  rms(total) = 0.14284E-02    rms(broyden)= 0.14278E-02
  rms(prec ) = 0.17957E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8345
  6.8324  3.0776  2.5847  2.3340  1.0089  1.0089  1.1585  1.0695  1.0695  0.9666
  0.9666  0.8853  0.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78117.76796394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56543541
  PAW double counting   =     82670.32048635   -82273.81490305
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5220.06681474
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51504801 eV

  energy without entropy =     -843.52664386  energy(sigma->0) =     -843.51891330


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




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



 eigenvalue-minimisations  :  2535
 total energy-change (2. order) :-0.6731315E-03  (-0.3482928E-05)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6643645 magnetization 

 Broyden mixing:
  rms(total) = 0.60546E-03    rms(broyden)= 0.60476E-03
  rms(prec ) = 0.78534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8968
  7.6910  3.6718  2.6574  2.4604  1.0816  1.0816  1.3292  1.0022  1.0022  1.0254
  0.9005  0.9005  0.8757  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.26393909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56155693
  PAW double counting   =     82667.17448368   -82270.66779270
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.56874190
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51572114 eV

  energy without entropy =     -843.52731700  energy(sigma->0) =     -843.51958643


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




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



 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1658626E-03  (-0.2317927E-05)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6644538 magnetization 

 Broyden mixing:
  rms(total) = 0.58632E-03    rms(broyden)= 0.58575E-03
  rms(prec ) = 0.65136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8439
  7.7881  3.7654  2.7116  2.4520  1.3429  1.1597  1.1597  0.9741  0.9741  1.0268
  1.0268  0.9120  0.9120  0.7265  0.7265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.40102895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56160670
  PAW double counting   =     82666.57084813   -82270.06398074
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.43204410
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51588701 eV

  energy without entropy =     -843.52748286  energy(sigma->0) =     -843.51975229


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3530399E-04  (-0.6318206E-06)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6643486 magnetization 

 Broyden mixing:
  rms(total) = 0.60302E-03    rms(broyden)= 0.60296E-03
  rms(prec ) = 0.64513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8629
  7.9113  3.8583  2.8077  2.4436  1.8195  1.0237  1.0237  1.1861  1.1861  0.9699
  0.9699  1.0662  0.9945  0.8540  0.8540  0.8378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.40096115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56329536
  PAW double counting   =     82667.20075707   -82270.69373244
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.43399310
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51592231 eV

  energy without entropy =     -843.52751816  energy(sigma->0) =     -843.51978759


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2769967E-04  (-0.2361232E-06)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6643598 magnetization 

 Broyden mixing:
  rms(total) = 0.32687E-03    rms(broyden)= 0.32683E-03
  rms(prec ) = 0.35487E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9082
  8.0213  4.6071  2.9280  2.4809  2.3392  1.0543  1.0543  1.0821  1.0821  1.1975
  1.0529  1.0529  1.0311  0.9042  0.9042  0.8232  0.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.38553102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56344763
  PAW double counting   =     82668.00237331   -82271.49497591
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.44997597
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51595001 eV

  energy without entropy =     -843.52754586  energy(sigma->0) =     -843.51981529


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1152263E-04  (-0.2540638E-06)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6643004 magnetization 

 Broyden mixing:
  rms(total) = 0.16051E-03    rms(broyden)= 0.16028E-03
  rms(prec ) = 0.17669E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8423
  7.9508  4.6763  2.9404  2.5190  2.3477  1.3228  1.0199  1.0199  1.0848  1.0848
  1.0649  1.0649  0.9348  0.9348  0.9728  0.7826  0.7826  0.6582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.38421370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56425655
  PAW double counting   =     82668.53830186   -82272.03098991
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.45202828
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51596153 eV

  energy without entropy =     -843.52755739  energy(sigma->0) =     -843.51982682


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1154462E-05  (-0.5755093E-07)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6643004 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46139.51994510
  -Hartree energ DENC   =    -78118.39267354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56444762
  PAW double counting   =     82668.39890702   -82271.89169602
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5219.44365972
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.51596269 eV

  energy without entropy =     -843.52755854  energy(sigma->0) =     -843.51982797


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




 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 -90.2145       2 -90.2533       3 -90.1036       4 -89.9993       5 -89.9765
       6 -90.2223       7 -90.2279       8 -90.1221       9 -90.2039      10 -89.4578
      11 -89.9754      12 -90.2882      13 -90.2105      14 -90.0195      15 -90.3543
      16 -90.2327      17 -91.0148      18 -90.0125      19 -90.2644      20 -90.1926
      21 -90.2965      22 -90.1530      23 -90.1357      24 -90.5734      25 -89.9934
      26 -90.4261      27 -90.1888      28 -91.0986      29 -90.6900      30 -90.4937
      31 -90.4253      32 -75.5089      33 -76.1825      34 -76.1287      35 -75.9106
      36 -76.5236      37 -76.0178      38 -76.1250      39 -75.5864      40 -76.0847
      41 -76.1449      42 -76.0923      43 -75.6533      44 -76.1230      45 -76.2069
      46 -76.1286      47 -76.5846      48 -75.5362      49 -75.9256      50 -76.0848
      51 -75.7729      52 -76.5010      53 -76.1224      54 -76.1371      55 -76.0463
      56 -76.0738      57 -76.1385      58 -76.0737      59 -76.1804      60 -76.0651
      61 -76.0280      62 -76.3753      63 -75.5365      64 -76.3678      65 -76.1122
      66 -76.7559      67 -76.5721      68 -76.3130      69 -76.0944      70 -76.4229
      71 -76.0951      72 -76.2183      73 -76.0772      74 -76.4033      75 -76.1941
      76 -76.5905      77 -76.2197      78 -76.2105      79 -75.5630      80 -75.9987
      81 -76.0750      82 -76.4291      83 -76.5616      84 -76.1248      85 -76.1338
      86 -76.7782      87 -76.0743      88 -76.3936      89 -76.0610      90 -76.3137
      91 -76.1135      92 -76.2639      93 -76.1281      94 -75.4940      95 -76.5785
      96 -76.2232      97 -76.1476      98 -76.1345      99 -75.4946     100 -76.4643
     101 -74.5725     102 -38.9971     103 -40.7452     104 -39.0351     105 -40.7123
     106 -39.0070     107 -40.7855     108 -39.0389     109 -40.7750     110 -40.2603
     111 -40.2009     112 -40.3983     113 -39.9850     114 -39.6178     115 -41.5765
     116 -41.0133     117 -38.3548
 
 
 
 E-fermi :  -1.2190     XC(G=0):  -6.1389     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2752      2.00000
      2     -21.8461      2.00000
      3     -21.7791      2.00000
      4     -21.6651      2.00000
      5     -21.5976      2.00000
      6     -21.5179      2.00000
      7     -21.4371      2.00000
      8     -21.4242      2.00000
      9     -21.4054      2.00000
     10     -21.3893      2.00000
     11     -21.3805      2.00000
     12     -21.3625      2.00000
     13     -21.2880      2.00000
     14     -21.1682      2.00000
     15     -21.1334      2.00000
     16     -21.0119      2.00000
     17     -20.9671      2.00000
     18     -20.9524      2.00000
     19     -20.9301      2.00000
     20     -20.9130      2.00000
     21     -20.8780      2.00000
     22     -20.8378      2.00000
     23     -20.8269      2.00000
     24     -20.7547      2.00000
     25     -20.6589      2.00000
     26     -20.5653      2.00000
     27     -20.4951      2.00000
     28     -20.4531      2.00000
     29     -20.4292      2.00000
     30     -20.3957      2.00000
     31     -20.3846      2.00000
     32     -20.3793      2.00000
     33     -20.3354      2.00000
     34     -20.2753      2.00000
     35     -20.2319      2.00000
     36     -20.1884      2.00000
     37     -20.1712      2.00000
     38     -20.1577      2.00000
     39     -20.1464      2.00000
     40     -20.1087      2.00000
     41     -20.0248      2.00000
     42     -20.0082      2.00000
     43     -19.9836      2.00000
     44     -19.9460      2.00000
     45     -19.9109      2.00000
     46     -19.8741      2.00000
     47     -19.8490      2.00000
     48     -19.8413      2.00000
     49     -19.8360      2.00000
     50     -19.8243      2.00000
     51     -19.8045      2.00000
     52     -19.7949      2.00000
     53     -19.7925      2.00000
     54     -19.7858      2.00000
     55     -19.7715      2.00000
     56     -19.7463      2.00000
     57     -19.7341      2.00000
     58     -19.7316      2.00000
     59     -19.7072      2.00000
     60     -19.7070      2.00000
     61     -19.6949      2.00000
     62     -19.6801      2.00000
     63     -19.6531      2.00000
     64     -19.6382      2.00000
     65     -19.6341      2.00000
     66     -19.6113      2.00000
     67     -19.5049      2.00000
     68     -19.4028      2.00000
     69     -19.0867      2.00000
     70     -18.7841      2.00000
     71     -11.6250      2.00000
     72     -11.1741      2.00000
     73     -11.1677      2.00000
     74     -10.9798      2.00000
     75     -10.8819      2.00000
     76     -10.8139      2.00000
     77     -10.7893      2.00000
     78     -10.7474      2.00000
     79     -10.7138      2.00000
     80     -10.4873      2.00000
     81     -10.3998      2.00000
     82     -10.0462      2.00000
     83     -10.0268      2.00000
     84     -10.0209      2.00000
     85      -9.8971      2.00000
     86      -9.8769      2.00000
     87      -9.8399      2.00000
     88      -9.7962      2.00000
     89      -9.6795      2.00000
     90      -9.6634      2.00000
     91      -9.5785      2.00000
     92      -9.3780      2.00000
     93      -9.0446      2.00000
     94      -8.9818      2.00000
     95      -8.8817      2.00000
     96      -8.8673      2.00000
     97      -8.8010      2.00000
     98      -8.7962      2.00000
     99      -8.6797      2.00000
    100      -8.6665      2.00000
    101      -8.6545      2.00000
    102      -8.6091      2.00000
    103      -8.5494      2.00000
    104      -8.3571      2.00000
    105      -8.3020      2.00000
    106      -8.2416      2.00000
    107      -8.1568      2.00000
    108      -8.1221      2.00000
    109      -8.0903      2.00000
    110      -8.0648      2.00000
    111      -8.0536      2.00000
    112      -8.0124      2.00000
    113      -7.9966      2.00000
    114      -7.9578      2.00000
    115      -7.9218      2.00000
    116      -7.9074      2.00000
    117      -7.9031      2.00000
    118      -7.8534      2.00000
    119      -7.8354      2.00000
    120      -7.8040      2.00000
    121      -7.7829      2.00000
    122      -7.7147      2.00000
    123      -7.7012      2.00000
    124      -7.6847      2.00000
    125      -7.6441      2.00000
    126      -7.6228      2.00000
    127      -7.5914      2.00000
    128      -7.5645      2.00000
    129      -7.5140      2.00000
    130      -7.5020      2.00000
    131      -7.4645      2.00000
    132      -7.4408      2.00000
    133      -7.4322      2.00000
    134      -7.2972      2.00000
    135      -7.2899      2.00000
    136      -7.2333      2.00000
    137      -7.0369      2.00000
    138      -6.9180      2.00000
    139      -6.8816      2.00000
    140      -6.7584      2.00000
    141      -6.4686      2.00000
    142      -6.1725      2.00000
    143      -5.9579      2.00000
    144      -5.8632      2.00000
    145      -5.8055      2.00000
    146      -5.7259      2.00000
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    268      -2.7738      2.00000
    269      -2.7218      2.00000
    270      -2.6685      2.00000
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    272      -2.6257      2.00000
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    274      -2.5395      2.00000
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    276      -2.4537      2.00000
    277      -2.3896      2.00000
    278      -2.3711      2.00000
    279      -2.1851      2.00000
    280      -1.3873      1.99993
    281       2.5917     -0.00000
    282       3.0671     -0.00000
    283       3.4496     -0.00000
    284       3.7044     -0.00000
    285       4.2857      0.00000
    286       4.3538      0.00000
    287       4.3804      0.00000
    288       4.4056      0.00000
    289       4.5859      0.00000
    290       4.7063      0.00000
    291       4.7724      0.00000
    292       5.0086      0.00000
    293       5.0791      0.00000
    294       5.1199      0.00000
    295       5.2269      0.00000
    296       5.2499      0.00000
    297       5.3265      0.00000
    298       5.3772      0.00000
    299       5.4528      0.00000
    300       5.4782      0.00000
    301       5.6006      0.00000
    302       5.6499      0.00000
    303       5.7671      0.00000
    304       5.8401      0.00000
    305       5.8744      0.00000
    306       5.9003      0.00000
    307       6.0002      0.00000
    308       6.0576      0.00000
    309       6.1434      0.00000
    310       6.1562      0.00000
    311       6.1992      0.00000
    312       6.2271      0.00000
    313       6.2579      0.00000
    314       6.3243      0.00000
    315       6.3550      0.00000
    316       6.3659      0.00000
    317       6.4133      0.00000
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    319       6.4574      0.00000
    320       6.5106      0.00000
    321       6.5274      0.00000
    322       6.5776      0.00000
    323       6.6011      0.00000
    324       6.6388      0.00000
    325       6.6840      0.00000
    326       6.7076      0.00000
    327       6.7509      0.00000
    328       6.7675      0.00000
    329       6.7968      0.00000
    330       6.8349      0.00000
    331       6.8610      0.00000
    332       6.8708      0.00000
    333       6.8932      0.00000
    334       6.9310      0.00000
    335       6.9608      0.00000
    336       7.0036      0.00000
    337       7.0325      0.00000
    338       7.0848      0.00000
    339       7.1347      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2601      2.00000
      2     -21.8423      2.00000
      3     -21.7457      2.00000
      4     -21.6961      2.00000
      5     -21.6262      2.00000
      6     -21.5368      2.00000
      7     -21.4809      2.00000
      8     -21.4316      2.00000
      9     -21.3551      2.00000
     10     -21.3343      2.00000
     11     -21.3038      2.00000
     12     -21.2943      2.00000
     13     -21.2843      2.00000
     14     -21.2514      2.00000
     15     -21.2313      2.00000
     16     -21.1996      2.00000
     17     -21.0878      2.00000
     18     -20.9992      2.00000
     19     -20.8752      2.00000
     20     -20.8604      2.00000
     21     -20.8217      2.00000
     22     -20.7943      2.00000
     23     -20.7377      2.00000
     24     -20.6303      2.00000
     25     -20.6065      2.00000
     26     -20.5628      2.00000
     27     -20.5416      2.00000
     28     -20.5303      2.00000
     29     -20.4782      2.00000
     30     -20.4012      2.00000
     31     -20.3449      2.00000
     32     -20.3100      2.00000
     33     -20.2788      2.00000
     34     -20.2698      2.00000
     35     -20.2367      2.00000
     36     -20.2163      2.00000
     37     -20.1930      2.00000
     38     -20.1513      2.00000
     39     -20.1219      2.00000
     40     -20.0595      2.00000
     41     -20.0242      2.00000
     42     -19.9882      2.00000
     43     -19.9657      2.00000
     44     -19.9501      2.00000
     45     -19.9110      2.00000
     46     -19.8763      2.00000
     47     -19.8722      2.00000
     48     -19.8630      2.00000
     49     -19.8411      2.00000
     50     -19.8279      2.00000
     51     -19.8221      2.00000
     52     -19.8105      2.00000
     53     -19.7954      2.00000
     54     -19.7898      2.00000
     55     -19.7660      2.00000
     56     -19.7642      2.00000
     57     -19.7506      2.00000
     58     -19.7382      2.00000
     59     -19.7271      2.00000
     60     -19.7146      2.00000
     61     -19.7086      2.00000
     62     -19.6979      2.00000
     63     -19.6534      2.00000
     64     -19.6320      2.00000
     65     -19.6283      2.00000
     66     -19.6094      2.00000
     67     -19.5045      2.00000
     68     -19.4024      2.00000
     69     -19.0890      2.00000
     70     -18.7855      2.00000
     71     -11.4022      2.00000
     72     -11.2915      2.00000
     73     -11.1519      2.00000
     74     -11.0779      2.00000
     75     -10.9102      2.00000
     76     -10.8342      2.00000
     77     -10.6311      2.00000
     78     -10.6038      2.00000
     79     -10.5492      2.00000
     80     -10.4827      2.00000
     81     -10.4540      2.00000
     82     -10.4226      2.00000
     83     -10.3497      2.00000
     84     -10.2384      2.00000
     85      -9.9811      2.00000
     86      -9.9101      2.00000
     87      -9.8360      2.00000
     88      -9.7090      2.00000
     89      -9.4216      2.00000
     90      -9.2447      2.00000
     91      -9.2184      2.00000
     92      -9.1296      2.00000
     93      -9.1053      2.00000
     94      -9.0943      2.00000
     95      -9.0797      2.00000
     96      -9.0357      2.00000
     97      -8.9556      2.00000
     98      -8.8330      2.00000
     99      -8.7949      2.00000
    100      -8.7365      2.00000
    101      -8.6586      2.00000
    102      -8.6045      2.00000
    103      -8.4470      2.00000
    104      -8.4007      2.00000
    105      -8.3521      2.00000
    106      -8.2239      2.00000
    107      -8.1487      2.00000
    108      -8.0915      2.00000
    109      -8.0879      2.00000
    110      -8.0696      2.00000
    111      -8.0643      2.00000
    112      -7.9843      2.00000
    113      -7.9628      2.00000
    114      -7.9291      2.00000
    115      -7.9143      2.00000
    116      -7.8973      2.00000
    117      -7.8924      2.00000
    118      -7.8465      2.00000
    119      -7.8217      2.00000
    120      -7.7808      2.00000
    121      -7.7430      2.00000
    122      -7.7049      2.00000
    123      -7.6906      2.00000
    124      -7.6694      2.00000
    125      -7.6385      2.00000
    126      -7.6145      2.00000
    127      -7.6034      2.00000
    128      -7.5803      2.00000
    129      -7.5195      2.00000
    130      -7.5169      2.00000
    131      -7.4791      2.00000
    132      -7.4488      2.00000
    133      -7.4325      2.00000
    134      -7.3701      2.00000
    135      -7.3469      2.00000
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    138      -6.9107      2.00000
    139      -6.8885      2.00000
    140      -6.7403      2.00000
    141      -6.5049      2.00000
    142      -6.1387      2.00000
    143      -5.9765      2.00000
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    150      -5.5457      2.00000
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    160      -5.2655      2.00000
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    180      -4.7567      2.00000
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    182      -4.7148      2.00000
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    184      -4.6813      2.00000
    185      -4.6597      2.00000
    186      -4.6421      2.00000
    187      -4.6186      2.00000
    188      -4.5975      2.00000
    189      -4.5754      2.00000
    190      -4.5555      2.00000
    191      -4.5296      2.00000
    192      -4.5144      2.00000
    193      -4.4620      2.00000
    194      -4.4572      2.00000
    195      -4.4531      2.00000
    196      -4.4234      2.00000
    197      -4.3960      2.00000
    198      -4.3554      2.00000
    199      -4.3502      2.00000
    200      -4.3227      2.00000
    201      -4.3045      2.00000
    202      -4.2837      2.00000
    203      -4.2369      2.00000
    204      -4.2170      2.00000
    205      -4.1930      2.00000
    206      -4.1858      2.00000
    207      -4.1634      2.00000
    208      -4.1168      2.00000
    209      -4.1046      2.00000
    210      -4.0938      2.00000
    211      -4.0687      2.00000
    212      -4.0546      2.00000
    213      -4.0409      2.00000
    214      -3.9847      2.00000
    215      -3.9643      2.00000
    216      -3.9559      2.00000
    217      -3.9490      2.00000
    218      -3.9054      2.00000
    219      -3.8838      2.00000
    220      -3.8737      2.00000
    221      -3.8556      2.00000
    222      -3.8316      2.00000
    223      -3.8005      2.00000
    224      -3.7692      2.00000
    225      -3.7329      2.00000
    226      -3.7203      2.00000
    227      -3.7052      2.00000
    228      -3.6932      2.00000
    229      -3.6814      2.00000
    230      -3.6554      2.00000
    231      -3.6172      2.00000
    232      -3.6031      2.00000
    233      -3.5896      2.00000
    234      -3.5733      2.00000
    235      -3.5690      2.00000
    236      -3.5214      2.00000
    237      -3.5129      2.00000
    238      -3.4800      2.00000
    239      -3.4656      2.00000
    240      -3.4451      2.00000
    241      -3.3515      2.00000
    242      -3.3398      2.00000
    243      -3.3214      2.00000
    244      -3.2864      2.00000
    245      -3.2771      2.00000
    246      -3.2477      2.00000
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    248      -3.2063      2.00000
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    250      -3.1620      2.00000
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    252      -3.1308      2.00000
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    254      -3.1003      2.00000
    255      -3.0701      2.00000
    256      -3.0476      2.00000
    257      -3.0272      2.00000
    258      -3.0191      2.00000
    259      -3.0112      2.00000
    260      -2.9846      2.00000
    261      -2.9750      2.00000
    262      -2.9460      2.00000
    263      -2.9253      2.00000
    264      -2.9044      2.00000
    265      -2.8698      2.00000
    266      -2.8447      2.00000
    267      -2.8300      2.00000
    268      -2.7556      2.00000
    269      -2.7228      2.00000
    270      -2.6880      2.00000
    271      -2.6773      2.00000
    272      -2.6291      2.00000
    273      -2.6112      2.00000
    274      -2.5688      2.00000
    275      -2.5156      2.00000
    276      -2.4852      2.00000
    277      -2.4008      2.00000
    278      -2.3489      2.00000
    279      -2.1830      2.00000
    280      -1.3875      2.00038
    281       2.8961     -0.00000
    282       3.2476     -0.00000
    283       3.5361     -0.00000
    284       3.5839     -0.00000
    285       4.0284     -0.00000
    286       4.1214      0.00000
    287       4.3077      0.00000
    288       4.5139      0.00000
    289       4.6395      0.00000
    290       4.6664      0.00000
    291       4.7052      0.00000
    292       4.8003      0.00000
    293       4.8482      0.00000
    294       5.0469      0.00000
    295       5.1223      0.00000
    296       5.1987      0.00000
    297       5.2824      0.00000
    298       5.5332      0.00000
    299       5.5738      0.00000
    300       5.6113      0.00000
    301       5.6908      0.00000
    302       5.7305      0.00000
    303       5.7420      0.00000
    304       5.8026      0.00000
    305       5.8842      0.00000
    306       5.9777      0.00000
    307       6.0259      0.00000
    308       6.0591      0.00000
    309       6.1072      0.00000
    310       6.1527      0.00000
    311       6.1911      0.00000
    312       6.2117      0.00000
    313       6.2989      0.00000
    314       6.3479      0.00000
    315       6.3964      0.00000
    316       6.4241      0.00000
    317       6.4719      0.00000
    318       6.4866      0.00000
    319       6.5142      0.00000
    320       6.5467      0.00000
    321       6.5732      0.00000
    322       6.6161      0.00000
    323       6.6420      0.00000
    324       6.6669      0.00000
    325       6.7319      0.00000
    326       6.7613      0.00000
    327       6.7815      0.00000
    328       6.8005      0.00000
    329       6.8312      0.00000
    330       6.8387      0.00000
    331       6.8657      0.00000
    332       6.8861      0.00000
    333       6.9011      0.00000
    334       6.9202      0.00000
    335       6.9688      0.00000
    336       6.9819      0.00000
    337       7.0006      0.00000
    338       7.0330      0.00000
    339       7.0903      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2614      2.00000
      2     -21.8592      2.00000
      3     -21.7208      2.00000
      4     -21.6853      2.00000
      5     -21.6290      2.00000
      6     -21.5234      2.00000
      7     -21.5080      2.00000
      8     -21.4001      2.00000
      9     -21.3562      2.00000
     10     -21.3189      2.00000
     11     -21.3072      2.00000
     12     -21.2850      2.00000
     13     -21.2719      2.00000
     14     -21.2601      2.00000
     15     -21.2450      2.00000
     16     -21.2360      2.00000
     17     -21.0901      2.00000
     18     -21.0417      2.00000
     19     -20.9012      2.00000
     20     -20.8976      2.00000
     21     -20.8230      2.00000
     22     -20.7305      2.00000
     23     -20.6925      2.00000
     24     -20.6400      2.00000
     25     -20.5828      2.00000
     26     -20.5559      2.00000
     27     -20.5408      2.00000
     28     -20.5186      2.00000
     29     -20.4642      2.00000
     30     -20.4313      2.00000
     31     -20.3675      2.00000
     32     -20.3440      2.00000
     33     -20.2911      2.00000
     34     -20.2767      2.00000
     35     -20.2577      2.00000
     36     -20.2332      2.00000
     37     -20.1632      2.00000
     38     -20.1117      2.00000
     39     -20.1015      2.00000
     40     -20.0563      2.00000
     41     -20.0255      2.00000
     42     -20.0039      2.00000
     43     -19.9659      2.00000
     44     -19.9416      2.00000
     45     -19.9192      2.00000
     46     -19.8730      2.00000
     47     -19.8551      2.00000
     48     -19.8495      2.00000
     49     -19.8343      2.00000
     50     -19.8214      2.00000
     51     -19.8144      2.00000
     52     -19.8047      2.00000
     53     -19.7930      2.00000
     54     -19.7768      2.00000
     55     -19.7731      2.00000
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    301       5.5994      0.00000
    302       5.6630      0.00000
    303       5.7627      0.00000
    304       5.9066      0.00000
    305       5.9281      0.00000
    306       5.9932      0.00000
    307       6.0545      0.00000
    308       6.1680      0.00000
    309       6.2364      0.00000
    310       6.2845      0.00000
    311       6.3388      0.00000
    312       6.3578      0.00000
    313       6.3711      0.00000
    314       6.4217      0.00000
    315       6.4566      0.00000
    316       6.4777      0.00000
    317       6.5563      0.00000
    318       6.5610      0.00000
    319       6.5903      0.00000
    320       6.6121      0.00000
    321       6.6263      0.00000
    322       6.6830      0.00000
    323       6.7285      0.00000
    324       6.7436      0.00000
    325       6.7513      0.00000
    326       6.7758      0.00000
    327       6.8228      0.00000
    328       6.8400      0.00000
    329       6.8701      0.00000
    330       6.8990      0.00000
    331       6.9118      0.00000
    332       6.9217      0.00000
    333       6.9422      0.00000
    334       6.9652      0.00000
    335       6.9872      0.00000
    336       7.0055      0.00000
    337       7.0323      0.00000
    338       7.0747      0.00000
    339       7.1316      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
 19.199  26.791  -0.002  -0.001  -0.001  -0.003  -0.002  -0.002
 26.791  37.390  -0.003  -0.001  -0.001  -0.005  -0.003  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.985  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.985  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.985
 -0.003  -0.005   7.985  -0.000   0.000  14.902  -0.001   0.000
 -0.002  -0.003  -0.000   7.985  -0.000  -0.001  14.901  -0.001
 -0.002  -0.003   0.000  -0.000   7.985   0.000  -0.001  14.902
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.076   0.201   0.012   0.071  -0.082  -0.007  -0.031
 -7.076   3.880  -0.119  -0.006  -0.040   0.047   0.004   0.018
  0.201  -0.119   5.978   0.057  -0.116  -1.968  -0.015   0.045
  0.012  -0.006   0.057   6.437   0.021  -0.015  -2.146  -0.009
  0.071  -0.040  -0.116   0.021   5.971   0.045  -0.009  -1.963
 -0.082   0.047  -1.968  -0.015   0.045   0.667   0.005  -0.017
 -0.007   0.004  -0.015  -2.146  -0.009   0.005   0.735   0.003
 -0.031   0.018   0.045  -0.009  -1.963  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57557.55674 57717.53895-69135.76462    53.47994   278.74762  -172.90731
  Hartree 67648.31100 67409.09775-56938.97458    42.76904   317.97161  -117.89907
  E(xc)   -2611.05501 -2609.01423 -2610.84649     0.81977    -0.03116    -0.54771
  Local  ************************118180.71644   -71.32233  -609.16109   262.58587
  n-local  -801.78274  -792.40251  -777.68446    -8.41001    -2.22451     0.19016
  augment   336.89538   330.46303   328.79686    -0.22528     0.56035     2.28951
  Kinetic 10561.41900 10457.14538 10432.28765    -6.44477     6.82857    37.29733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -9.7845943    -26.1900821    -37.8720103     10.6663569     -7.3086029     11.0087836
  in kB       -7.0472722    -18.8631876    -27.2769987      7.6823543     -5.2639601      7.9289843
  external PRESSURE =     -17.7291528 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
 -----------------------------------------------------------------------------------------------
   0.424E+01 0.106E+02 0.740E+02   -.380E+01 -.978E+01 -.737E+02   -.443E+00 -.709E+00 -.885E-01   -.115E-03 -.106E-03 0.392E-04
   0.225E+01 0.764E+01 0.232E+03   -.239E+01 -.743E+01 -.231E+03   0.802E-01 -.268E+00 -.369E+00   0.289E-04 -.307E-04 0.266E-03
   0.384E+02 0.534E+02 -.457E+03   -.384E+02 -.546E+02 0.457E+03   -.208E-01 0.126E+01 -.185E-01   0.315E-04 -.485E-04 0.566E-03
   0.218E+01 -.924E+01 0.508E+03   -.251E+01 0.119E+02 -.510E+03   0.320E+00 -.269E+01 0.141E+01   -.658E-04 -.524E-04 0.217E-03
   0.155E+02 -.191E+01 -.748E+02   -.129E+02 0.277E+01 0.756E+02   -.272E+01 -.480E+00 -.119E+01   -.181E-03 -.765E-04 -.879E-05
   0.814E+01 0.262E+00 0.375E+03   -.796E+01 -.932E-01 -.376E+03   -.188E+00 -.156E+00 0.236E+00   -.394E-04 -.841E-04 0.475E-03
   -.124E+02 0.436E+01 -.220E+03   0.635E+01 -.195E+01 0.221E+03   0.603E+01 -.233E+01 -.125E+01   -.127E-04 -.292E-05 0.173E-03
   -.235E+00 0.477E+00 0.753E+02   0.146E+00 -.612E+00 -.750E+02   -.870E-03 -.533E-01 -.666E-02   -.789E-04 0.123E-03 0.338E-04
   -.389E+00 0.578E+01 0.228E+03   0.293E+00 -.542E+01 -.228E+03   0.907E-01 -.358E+00 -.298E+00   -.460E-05 0.648E-04 0.269E-03
   0.132E+02 -.535E+02 -.455E+03   -.142E+02 0.544E+02 0.457E+03   0.802E+00 -.624E+00 -.131E+01   -.162E-03 0.673E-04 0.279E-03
   0.297E+01 -.144E+02 0.510E+03   -.321E+01 0.170E+02 -.511E+03   0.242E+00 -.261E+01 0.156E+01   -.129E-03 0.196E-03 0.421E-04
   0.110E+02 0.348E+01 -.100E+03   -.103E+02 -.373E+01 0.997E+02   -.427E+00 0.142E+00 0.529E+00   -.131E-03 0.845E-04 -.114E-03
   0.662E+01 -.217E+01 0.374E+03   -.655E+01 0.216E+01 -.374E+03   -.813E-01 -.268E-01 0.317E+00   -.347E-04 0.400E-04 0.442E-03
   0.127E+01 0.135E+02 -.273E+03   -.238E+00 -.137E+02 0.274E+03   -.100E+01 0.123E+00 -.732E+00   0.112E-03 0.334E-04 0.545E-04
   -.341E+01 -.197E+01 0.813E+02   0.347E+01 0.150E+01 -.816E+02   -.313E-01 0.413E+00 0.180E+00   0.791E-04 -.112E-03 -.105E-04
   -.641E+01 0.630E+01 0.228E+03   0.641E+01 -.599E+01 -.228E+03   0.729E-01 -.321E+00 0.184E+00   0.539E-05 -.187E-04 0.323E-03
   -.467E+02 0.898E+02 -.483E+03   0.437E+02 -.863E+02 0.480E+03   0.304E+01 -.359E+01 0.218E+01   -.830E-05 -.127E-03 0.299E-03
   -.571E+01 -.443E+01 0.511E+03   0.532E+01 0.720E+01 -.513E+03   0.440E+00 -.279E+01 0.153E+01   -.752E-04 -.582E-04 0.307E-03
   0.254E+01 -.166E+02 -.663E+02   -.312E+01 0.177E+02 0.660E+02   0.313E+00 -.319E+00 0.675E-01   0.199E-03 0.810E-04 -.362E-04
   -.124E+01 0.672E+00 0.381E+03   0.128E+01 -.664E+00 -.381E+03   -.914E-02 0.285E-01 -.387E+00   0.140E-03 -.137E-03 0.481E-03
   -.778E+01 -.221E+02 -.223E+03   0.106E+02 0.221E+02 0.221E+03   -.278E+01 0.664E-01 0.140E+01   0.503E-04 0.652E-05 0.897E-04
   -.281E+01 -.814E+01 0.750E+02   0.263E+01 0.719E+01 -.745E+02   0.118E+00 0.885E+00 -.276E+00   0.358E-04 0.322E-04 0.150E-03
   0.701E-01 0.459E+01 0.233E+03   0.289E+00 -.436E+01 -.233E+03   -.315E+00 -.198E+00 0.191E+00   0.326E-04 0.404E-04 0.341E-03
   -.161E+02 -.861E+02 -.461E+03   0.137E+02 0.875E+02 0.466E+03   0.268E+01 -.109E+01 -.490E+01   0.585E-05 0.167E-03 0.339E-03
   -.646E+01 -.671E+01 0.512E+03   0.593E+01 0.950E+01 -.514E+03   0.571E+00 -.278E+01 0.154E+01   -.604E-04 0.229E-03 0.202E-03
   -.360E+01 0.314E+01 -.103E+03   0.245E+01 -.464E+01 0.102E+03   0.145E+01 0.839E+00 0.238E+01   0.136E-03 -.299E-04 0.315E-04
   -.264E+01 -.642E+01 0.386E+03   0.243E+01 0.605E+01 -.385E+03   0.218E+00 0.372E+00 -.118E+00   0.160E-03 0.709E-04 0.388E-03
   -.228E+02 0.224E+02 -.280E+03   0.200E+02 -.222E+02 0.279E+03   0.283E+01 -.218E+00 0.965E+00   -.819E-04 0.687E-04 0.172E-03
   -.342E+02 0.256E+02 -.545E+03   0.388E+02 -.253E+02 0.541E+03   -.440E+01 -.284E+00 0.297E+01   0.177E-04 -.692E-04 0.475E-03
   0.982E+01 0.659E+02 -.568E+03   -.120E+02 -.650E+02 0.565E+03   0.192E+01 -.116E+01 0.352E+01   0.214E-04 -.106E-03 0.740E-03
   0.918E+02 -.544E+02 -.568E+03   -.813E+02 0.505E+02 0.569E+03   -.154E+02 0.733E+01 -.430E+00   0.263E-03 -.359E-03 0.730E-03
   0.761E+02 -.479E+02 0.903E+03   -.959E+02 0.410E+02 -.929E+03   0.198E+02 0.691E+01 0.255E+02   0.129E-03 -.210E-03 -.443E-03
   0.511E+02 -.265E+02 -.114E+03   -.614E+02 0.386E+02 0.127E+03   0.102E+02 -.121E+02 -.131E+02   -.269E-03 -.102E-03 -.194E-04
   0.108E+03 0.532E+01 0.458E+03   -.132E+03 -.704E+01 -.458E+03   0.240E+02 0.175E+01 -.391E+00   -.438E-04 -.119E-03 0.546E-03
   0.729E+02 0.959E+02 -.345E+03   -.795E+02 -.107E+03 0.326E+03   0.661E+01 0.107E+02 0.187E+02   -.370E-04 -.306E-03 0.364E-03
   -.383E+02 0.794E+02 0.863E+03   0.317E+02 -.108E+03 -.849E+03   0.655E+01 0.291E+02 -.146E+02   -.669E-05 -.240E-03 -.587E-03
   -.635E+02 -.290E+02 0.699E+02   0.819E+02 0.386E+02 -.788E+02   -.184E+02 -.968E+01 0.876E+01   -.245E-03 -.197E-03 -.711E-04
   -.858E+02 0.661E+01 0.448E+03   0.107E+03 -.918E+01 -.448E+03   -.211E+02 0.248E+01 -.195E+00   -.342E-04 -.797E-04 0.605E-03
   0.574E+01 -.248E+02 -.643E+03   0.348E+01 0.115E+02 0.661E+03   -.917E+01 0.132E+02 -.183E+02   0.326E-04 -.200E-03 0.444E-03
   0.168E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.423E+01   -.132E-03 -.860E-04 0.507E-03
   0.616E+02 -.577E+01 -.976E+02   -.757E+02 0.255E+01 0.819E+02   0.136E+02 0.255E+01 0.170E+02   0.265E-03 -.143E-03 -.245E-03
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.637E+03   0.173E+01 -.212E+02 -.457E+01   -.115E-03 -.137E-03 0.400E-03
   0.444E+02 -.754E+02 -.327E+03   -.503E+02 0.912E+02 0.343E+03   0.587E+01 -.158E+02 -.168E+02   -.271E-03 -.223E-03 -.103E-03
   -.218E+02 0.971E+02 0.160E+03   0.286E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.913E+01   -.456E-04 -.594E-04 0.129E-03
   0.738E+02 0.893E+02 -.859E+03   -.772E+02 -.729E+02 0.889E+03   0.337E+01 -.164E+02 -.302E+02   -.150E-03 -.443E-04 0.674E-03
   -.257E+02 -.456E+02 0.304E+03   0.322E+02 0.588E+02 -.314E+03   -.655E+01 -.131E+02 0.105E+02   -.624E-04 -.150E-03 0.330E-03
   -.713E+02 0.124E+03 -.924E+03   0.758E+02 -.131E+03 0.946E+03   -.454E+01 0.703E+01 -.218E+02   -.101E-03 -.941E-04 0.642E-03
   0.893E+02 -.471E+02 0.892E+03   -.116E+03 0.426E+02 -.913E+03   0.262E+02 0.446E+01 0.203E+02   0.319E-03 -.222E-03 0.124E-03
   0.721E+02 -.441E+02 -.680E+02   -.876E+02 0.533E+02 0.773E+02   0.153E+02 -.904E+01 -.970E+01   -.205E-03 0.590E-04 -.103E-03
   0.103E+03 -.226E+00 0.456E+03   -.127E+03 -.124E+01 -.456E+03   0.241E+02 0.153E+01 -.571E+00   -.589E-04 0.152E-03 0.551E-03
   -.809E+02 0.242E+01 -.426E+03   0.989E+02 -.168E+02 0.412E+03   -.180E+02 0.145E+02 0.136E+02   0.117E-03 0.431E-03 0.121E-03
   -.463E+02 0.852E+02 0.861E+03   0.405E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.160E+02   -.124E-04 0.501E-03 -.547E-03
   -.514E+02 -.408E+02 0.609E+02   0.659E+02 0.514E+02 -.717E+02   -.146E+02 -.105E+02 0.109E+02   -.193E-03 0.249E-03 0.569E-05
   -.892E+02 0.380E+01 0.447E+03   0.111E+03 -.552E+01 -.447E+03   -.219E+02 0.167E+01 -.338E+00   -.378E-04 0.200E-04 0.598E-03
   -.685E+02 0.790E+02 -.707E+03   0.882E+02 -.884E+02 0.724E+03   -.197E+02 0.939E+01 -.172E+02   0.108E-03 0.180E-03 0.503E-03
   0.101E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.697E+03   0.225E+01 0.232E+02 0.233E+01   -.134E-03 0.292E-03 0.452E-03
   0.431E+02 0.259E+02 -.143E+03   -.540E+02 -.299E+02 0.126E+03   0.113E+02 0.430E+01 0.167E+02   0.187E-03 0.156E-03 -.655E-04
   0.182E+02 -.984E+02 0.648E+03   -.198E+02 0.120E+03 -.644E+03   0.161E+01 -.211E+02 -.391E+01   -.154E-03 0.633E-04 0.240E-03
   0.564E+02 0.331E+01 -.402E+03   -.682E+02 -.654E+00 0.419E+03   0.117E+02 -.263E+01 -.175E+02   -.191E-03 0.198E-03 -.435E-04
   -.358E+02 0.772E+02 0.132E+03   0.452E+02 -.963E+02 -.118E+03   -.936E+01 0.191E+02 -.133E+02   -.335E-04 0.112E-03 0.806E-04
   -.411E+02 -.393E+02 0.346E+03   0.519E+02 0.497E+02 -.362E+03   -.109E+02 -.104E+02 0.158E+02   -.267E-04 0.106E-03 0.380E-03
   -.133E+03 -.916E+02 -.912E+03   0.147E+03 0.994E+02 0.933E+03   -.139E+02 -.796E+01 -.207E+02   -.918E-04 -.284E-04 0.933E-03
   0.690E+02 -.475E+02 0.909E+03   -.903E+02 0.408E+02 -.934E+03   0.214E+02 0.664E+01 0.247E+02   0.179E-04 -.165E-03 -.135E-03
   0.541E+02 -.190E+02 -.118E+03   -.673E+02 0.327E+02 0.133E+03   0.132E+02 -.138E+02 -.146E+02   0.309E-03 -.178E-03 -.937E-04
   0.601E+02 0.410E+02 0.545E+03   -.763E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.120E+02   0.975E-04 -.121E-03 0.669E-03
   -.137E+02 0.113E+03 -.337E+03   0.334E+01 -.127E+03 0.318E+03   0.104E+02 0.149E+02 0.191E+02   0.193E-03 -.257E-03 0.276E-03
   -.573E+02 0.824E+02 0.856E+03   0.540E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.197E-03 -.223E-03 -.406E-03
   -.772E+02 -.457E+02 0.116E+03   0.953E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   0.128E-03 -.177E-03 -.105E-04
   -.326E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.713E+01 0.123E+02 -.157E+02   0.380E-04 -.112E-03 0.545E-03
   -.679E+02 -.104E+03 -.482E+03   0.764E+02 0.129E+03 0.477E+03   -.855E+01 -.243E+02 0.531E+01   -.185E-03 -.204E-03 0.391E-03
   -.674E-01 0.700E+02 0.696E+03   0.492E+00 -.868E+02 -.700E+03   -.350E+00 0.168E+02 0.354E+01   0.135E-03 -.168E-03 0.406E-03
   0.723E+01 0.607E+02 -.124E+03   -.113E+02 -.764E+02 0.110E+03   0.522E+01 0.154E+02 0.122E+02   -.302E-03 -.215E-03 0.157E-03
   0.556E+01 -.823E+02 0.643E+03   -.838E+01 0.102E+03 -.638E+03   0.275E+01 -.197E+02 -.502E+01   0.780E-04 -.217E-03 0.574E-03
   -.204E+01 -.147E+03 -.320E+03   -.521E+01 0.168E+03 0.335E+03   0.723E+01 -.210E+02 -.141E+02   0.337E-03 -.907E-04 -.115E-04
   -.307E+02 0.589E+02 0.147E+03   0.359E+02 -.740E+02 -.135E+03   -.524E+01 0.152E+02 -.119E+02   0.121E-04 -.752E-04 0.327E-03
   0.226E+02 0.223E+03 -.891E+03   -.290E+02 -.248E+03 0.905E+03   0.642E+01 0.248E+02 -.143E+02   0.630E-04 -.158E-03 0.725E-03
   -.144E+02 -.618E+02 0.290E+03   0.179E+02 0.781E+02 -.299E+03   -.337E+01 -.163E+02 0.890E+01   0.893E-04 -.113E-03 0.310E-03
   0.819E+02 0.116E+03 -.994E+03   -.949E+02 -.118E+03 0.102E+04   0.131E+02 0.246E+01 -.288E+02   0.176E-03 -.273E-03 0.100E-02
   0.711E+02 -.473E+02 0.905E+03   -.932E+02 0.414E+02 -.929E+03   0.222E+02 0.590E+01 0.238E+02   -.890E-05 -.296E-03 0.334E-03
   0.452E+02 -.575E+02 -.112E+03   -.564E+02 0.697E+02 0.127E+03   0.111E+02 -.122E+02 -.155E+02   0.274E-03 0.169E-03 -.143E-03
   0.624E+02 0.448E+02 0.564E+03   -.783E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   0.112E-03 0.163E-03 0.701E-03
   0.546E+01 0.252E+01 -.490E+03   -.587E+01 -.171E+02 0.480E+03   0.376E+00 0.146E+02 0.106E+02   -.380E-04 0.298E-03 0.382E-03
   -.548E+02 0.820E+02 0.857E+03   0.504E+02 -.111E+03 -.840E+03   0.439E+01 0.289E+02 -.167E+02   0.167E-03 0.537E-03 -.322E-03
   -.601E+02 -.361E+02 0.813E+02   0.752E+02 0.481E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   0.107E-03 0.187E-03 0.170E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.500E-04 0.727E-04 0.547E-03
   -.110E+03 0.604E+02 -.643E+03   0.129E+03 -.682E+02 0.651E+03   -.191E+02 0.778E+01 -.759E+01   -.152E-03 -.142E-04 0.323E-03
   0.443E+01 0.491E+02 0.702E+03   -.449E+01 -.642E+02 -.706E+03   0.143E+00 0.150E+02 0.375E+01   0.131E-03 0.264E-03 0.268E-03
   0.465E+02 0.643E+02 -.178E+03   -.602E+02 -.777E+02 0.163E+03   0.128E+02 0.136E+02 0.174E+02   -.183E-03 0.241E-03 -.452E-04
   0.124E+01 -.921E+02 0.655E+03   -.340E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.403E+01   0.111E-03 0.842E-04 0.394E-03
   0.285E+02 0.180E+02 -.389E+03   -.388E+02 -.114E+02 0.401E+03   0.102E+02 -.661E+01 -.124E+02   0.254E-03 0.112E-03 0.132E-03
   -.358E+02 0.230E+02 0.128E+03   0.455E+02 -.304E+02 -.113E+03   -.972E+01 0.741E+01 -.145E+02   -.100E-04 0.124E-03 0.297E-03
   0.955E+02 -.113E+03 -.645E+03   -.113E+03 0.114E+03 0.624E+03   0.174E+02 -.341E+00 0.212E+02   0.386E-03 0.128E-03 0.867E-03
   -.233E+02 -.525E+02 0.302E+03   0.289E+02 0.656E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.827E-04 0.133E-03 0.395E-03
   0.296E+02 -.127E+03 -.877E+03   -.723E+01 0.114E+03 0.889E+03   -.234E+02 0.170E+02 -.869E+01   0.498E-04 0.506E-04 0.903E-03
   0.852E+02 0.944E+02 -.928E+03   -.917E+02 -.102E+03 0.943E+03   0.581E+01 0.689E+01 -.157E+02   0.217E-03 -.360E-03 0.119E-02
   0.173E+02 -.219E+02 -.507E+03   -.386E+02 0.482E+02 0.500E+03   0.213E+02 -.263E+02 0.676E+01   0.399E-03 -.419E-03 0.558E-03
   -.742E+02 -.169E+03 -.947E+03   0.102E+03 0.163E+03 0.974E+03   -.273E+02 0.638E+01 -.267E+02   -.237E-03 0.755E-04 0.427E-03
   -.118E+03 0.667E+01 -.923E+03   0.141E+03 0.243E+02 0.934E+03   -.231E+02 -.310E+02 -.106E+02   -.282E-03 -.131E-03 0.127E-02
   0.742E+02 -.147E+03 -.687E+03   -.853E+02 0.170E+03 0.661E+03   0.109E+02 -.229E+02 0.259E+02   -.396E-03 0.296E-03 0.715E-03
   -.103E+03 0.916E+02 -.943E+03   0.967E+02 -.127E+03 0.957E+03   0.730E+01 0.321E+02 -.118E+02   -.165E-04 -.249E-03 0.566E-03
   0.129E+03 -.125E+03 -.771E+03   -.158E+03 0.147E+03 0.737E+03   0.280E+02 -.218E+02 0.230E+02   -.141E-03 -.214E-03 0.815E-03
   -.122E+02 -.495E+02 0.134E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   -.189E-04 -.113E-03 -.697E-04
   -.437E+02 -.177E+02 0.210E+03   0.476E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   0.570E-05 -.466E-04 -.145E-03
   -.198E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   -.418E-05 -.146E-04 0.213E-05
   -.432E+02 -.137E+02 0.211E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.528E-05 0.104E-03 -.137E-03
   -.144E+02 -.492E+02 0.135E+03   0.166E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   -.171E-04 -.909E-04 -.323E-04
   -.409E+02 -.152E+02 0.212E+03   0.441E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.525E-04 -.565E-04 -.124E-03
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   -.307E-04 -.373E-04 0.304E-04
   -.417E+02 -.148E+02 0.212E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.483E-04 0.106E-03 -.116E-03
   -.276E+02 0.390E+02 -.269E+02   0.329E+02 -.423E+02 0.221E+02   -.532E+01 0.328E+01 0.476E+01   0.936E-04 -.822E-04 0.926E-05
   0.450E+02 0.543E+02 -.947E+02   -.507E+02 -.589E+02 0.914E+02   0.575E+01 0.462E+01 0.339E+01   -.236E-04 0.151E-04 0.806E-04
   0.487E+02 -.745E+02 -.146E+03   -.537E+02 0.811E+02 0.145E+03   0.500E+01 -.660E+01 0.525E+00   -.203E-04 0.343E-05 0.666E-04
   -.258E+02 0.743E+02 -.160E+03   0.281E+02 -.821E+02 0.160E+03   -.221E+01 0.780E+01 -.282E+00   -.349E-04 0.599E-04 0.170E-03
   0.249E+02 -.455E+01 -.193E+03   -.293E+02 0.199E+01 0.200E+03   0.443E+01 0.258E+01 -.631E+01   0.291E-04 0.503E-04 0.558E-04
   -.874E+02 -.469E+02 -.172E+03   0.986E+02 0.546E+02 0.175E+03   -.845E+01 -.561E+01 -.257E+01   -.180E-03 -.173E-03 -.647E-05
   -.225E+02 0.143E+02 -.196E+03   0.308E+02 -.202E+02 0.215E+03   -.478E+01 0.344E+01 -.108E+02   -.131E-06 -.644E-04 0.343E-04
   0.287E+02 -.611E+02 -.178E+03   -.278E+02 0.593E+02 0.177E+03   0.753E+00 -.216E+01 -.254E+01   -.317E-04 0.816E-04 0.219E-03
 -----------------------------------------------------------------------------------------------
   -.755E+02 -.903E+02 0.494E+02   -.291E-12 0.774E-12 -.293E-11   0.755E+02 0.903E+02 -.494E+02   0.773E-03 -.199E-02 0.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.009241      0.070911      0.164981
      3.58959      1.21708      7.20073        -0.067722     -0.055826      0.011686
      2.96402      0.87018     14.27583         0.013343     -0.013820     -0.064870
      0.92656      3.88259      3.51145        -0.009159     -0.028298      0.046298
      0.85831      3.73111     10.84176        -0.134430      0.381197     -0.479371
      3.37277      3.62283      5.36114        -0.002960      0.012998     -0.005407
      3.32259      3.40887     12.58100        -0.068883      0.076234      0.149590
      1.20356      6.15965      8.95365        -0.090125     -0.187793      0.268410
      3.64701      6.09212      7.18926        -0.005958      0.002596      0.114984
      3.11137      5.81519     14.39561        -0.202356      0.247336      0.357756
      1.05408      8.74028      3.43899         0.004068      0.004776      0.044455
      0.80825      8.54511     10.86511         0.289987     -0.108296      0.020631
      3.45220      8.50379      5.35799        -0.013480     -0.030662     -0.011504
      3.31487      8.19423     12.62039         0.029648     -0.089609      0.179427
      6.03615      1.69686      9.06506         0.027444     -0.053528     -0.121764
      8.42030      0.97298      7.22532         0.069446     -0.019660     -0.020629
      7.91948      1.18639     14.44426        -0.009849     -0.054996     -0.036052
      5.76205      3.60490      3.48479         0.045295     -0.010770      0.076589
      5.79472      4.14746     10.80471        -0.270459      0.831075     -0.193163
      8.20043      3.39586      5.38124         0.028587      0.036003     -0.007693
      8.11317      3.44570     12.56079         0.047775      0.019127     -0.002630
      6.10805      6.62384      9.02796        -0.067703     -0.063943      0.185792
      8.48264      5.90085      7.15209         0.044240      0.029859      0.091163
      7.95324      6.40291     15.28889         0.273692      0.314828     -0.069869
      5.83325      8.48218      3.46283         0.040380      0.000970      0.080344
      5.69748      9.02149     10.85720         0.310322     -0.658681      0.658370
      8.29882      8.29484      5.30974         0.006385      0.008166     -0.021275
      8.14159      8.34379     12.77036         0.027350     -0.005032      0.020505
      9.39687      3.78466     15.24356         0.227833      0.063668     -0.165104
      5.31253      2.10270     15.29211        -0.227839     -0.227875     -0.154610
      6.08245      4.69935     16.79429        -4.895618      3.445647      0.694016
      0.64439      0.17696      2.42622        -0.012822     -0.005631     -0.010267
      0.74100      0.30869     10.27768        -0.130004      0.035174     -0.129311
      2.88448      2.37469      6.29324        -0.001058      0.028610     -0.002451
      2.98833      1.83476     12.95151         0.018750     -0.036093     -0.012085
      1.45151      2.64674      2.52576         0.004423      0.029999     -0.018303
      1.46876      2.72366      9.72716        -0.021970     -0.152437     -0.120924
      4.02164      4.79926      6.28100         0.019624     -0.093157     -0.041034
      3.45136      4.29589     13.94958         0.045811     -0.090040     -0.087362
      4.47974      3.03892      4.31776         0.039600     -0.020113     -0.028547
      4.31661      3.68215     11.26569        -0.447392     -0.671964      1.297823
      2.11706      4.27240      4.55941        -0.051488      0.020252     -0.019270
      1.87374      3.95573     12.05316        -0.022308      0.016787     -0.076797
      2.55190      0.71329      8.35220         0.043899     -0.002937     -0.053359
      1.47205      0.73024     14.92146        -0.039424      0.002113      0.019079
      0.08341      1.43866      7.87971        -0.045640      0.022511     -0.068747
      8.73195      2.25080     15.40566        -0.048536      0.080591      0.101738
      0.44175      5.09899      2.57529        -0.010662     -0.002570     -0.003020
      0.63773      5.16482     10.10864        -0.220877      0.134642     -0.406675
      2.95125      7.26048      6.28911        -0.016405      0.066361     -0.044001
      3.65154      6.70339     13.13184         0.026658      0.074104     -0.182817
      1.56248      7.45987      2.50371         0.002251     -0.013028     -0.012489
      1.35048      7.61258      9.66019        -0.030816      0.091679      0.004215
      4.05657      9.69745      6.29069         0.021078     -0.046969     -0.016140
      3.62791      9.18989     13.87063        -0.001420      0.029851     -0.029969
      4.59099      7.91576      4.35308         0.034566      0.002594     -0.010108
      4.23281      8.50859     11.33557         0.439109      0.268286     -0.520985
      2.22236      9.13945      4.50719        -0.038160      0.021981     -0.013122
      1.76876      8.45292     12.17802        -0.083126      0.025356     -0.077889
      2.64685      5.65476      8.40204         0.062571      0.023174     -0.097085
      0.22681      6.28753      7.66557        -0.025408      0.055938     -0.097271
      9.09246      5.31199     15.86092         0.019137     -0.138803      0.182158
      5.38392      9.65427      2.45359         0.011516     -0.012987     -0.018899
      5.55520      0.81078     10.34841         0.098432     -0.030739      0.191850
      7.91224      1.92803      6.01403        -0.026478      0.041227      0.002477
      7.61465      1.95156     13.02120         0.019460     -0.015842      0.008760
      6.28554      2.33641      2.54176        -0.009953      0.012788     -0.017925
      6.36658      3.19261      9.61539         0.074335     -0.070472      0.144811
      8.51294      4.36385      6.64820        -0.005884     -0.107802     -0.072237
      8.91971      4.18960     13.73660        -0.057109     -0.041720     -0.065429
      9.44878      3.23774      4.36018         0.074753     -0.026616     -0.036641
      9.16950      3.21020     11.41731         1.102898     -0.293574     -1.776069
      6.92645      3.97821      4.56292        -0.066498      0.017416     -0.024240
      6.82583      4.25734     12.05885        -0.012746      0.016428     -0.025506
      7.34095      0.97883      8.43504        -0.071516      0.024188      0.037634
      6.51003      0.93447     15.25943         0.021926      0.032967      0.043075
      4.89956      1.84076      7.92183         0.043967      0.008818      0.040056
      3.84738      1.44419     15.53710         0.056579      0.024090      0.047518
      5.34721      4.79373      2.48188        -0.005405      0.005314     -0.040015
      5.67529      5.67096     10.26805        -0.165805      0.058043     -0.360727
      7.99725      6.80777      5.89551        -0.032582      0.051494     -0.033368
      8.04447      7.00694     13.74388        -0.034937     -0.001784     -0.064379
      6.32564      7.19929      2.52386         0.005395      0.004992     -0.014923
      6.26555      8.12359      9.63228         0.003476      0.093709     -0.099819
      8.61515      9.23336      6.60173         0.012241     -0.048500     -0.020852
      8.62941      9.53333     13.90171        -0.015056      0.042987      0.005292
      9.54610      8.16156      4.28925         0.078374     -0.022404     -0.022898
      9.07397      8.10290     11.39116        -0.837662      0.224437      1.791737
      7.02883      8.89158      4.49465        -0.078759      0.048967     -0.041691
      6.70454      8.85267     12.16991        -0.008088      0.002423     -0.034132
      7.51065      6.08997      8.43386        -0.002379     -0.015417     -0.047185
      6.57835      5.55264     15.50379        -0.417795      0.209546     -0.477370
      5.01577      6.66898      7.83504        -0.020612      0.016595     -0.086774
      3.90886      5.96889     15.81262        -1.060984      3.414685      3.716580
      5.54285      3.25266     16.39544        -0.699111     -0.715674     -0.357225
      5.30455      2.68819     13.75584         0.021125      0.074521     -0.003885
      8.09713      7.61777     16.37997         0.018712     -0.024404     -0.011369
      1.17825      3.55734     15.74602        -0.058673     -0.008727      0.005683
      1.57342      6.33327     14.58601        -0.165264      0.027885     -0.158724
      7.23059      4.35530     17.73852         0.841576     -3.006023      2.094752
      4.92740      5.76215     18.16295        -1.629721      0.666358    -10.073727
      0.95210      1.12076      2.52247         0.002070     -0.017578     -0.005936
      1.89314      2.93082      1.70904         0.007839     -0.015722      0.007328
      0.88183      5.99330      2.57623         0.008708      0.005166     -0.000980
      1.99364      7.70856      1.66965         0.000423     -0.011991      0.021349
      5.71907      0.84666      2.54068         0.003812     -0.014099     -0.021126
      6.66177      2.60193      1.68657         0.002196     -0.011472      0.011865
      5.72170      5.71592      2.54705         0.013687      0.015381     -0.002007
      6.71525      7.45201      1.67072         0.006426     -0.016632      0.016383
      5.98187      2.26483     13.18516         0.041417     -0.028985     -0.022702
      0.79302      0.17396     14.48976         0.026100      0.000633      0.007547
      7.50058      8.37971     16.29006        -0.016505     -0.005852      0.024673
      1.42369      2.60832     15.76626         0.021910     -0.012124     -0.000043
      1.06079      6.00739     15.35036         0.029418      0.017151      0.014120
      7.95605      4.86029     17.95232         2.821560      2.072043      0.889262
      5.27228      5.51469     18.91102         3.500445     -2.452259      7.546701
      3.57109      6.79118     16.67570         1.588769     -3.893714     -3.866689
 -----------------------------------------------------------------------------------
    total drift:                                0.020257     -0.001962      0.047315


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -843.5159626867 eV

  energy  without entropy=     -843.5275585399  energy(sigma->0) =     -843.51982797
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.985   0.502   2.116
    4        0.627   0.982   0.503   2.113
    5        0.623   0.996   0.530   2.149
    6        0.619   0.975   0.509   2.103
    7        0.608   0.931   0.474   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.991   0.505   2.128
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.121
   13        0.619   0.975   0.508   2.102
   14        0.627   0.998   0.527   2.153
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.047
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.559   2.229
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.942   0.467   2.027
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.502   2.082
   27        0.617   0.981   0.518   2.116
   28        0.599   0.892   0.433   1.924
   29        0.623   0.950   0.468   2.041
   30        0.626   0.977   0.497   2.100
   31        0.627   0.955   0.482   2.064
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.235   2.980   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   2.996   0.006   4.239
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.237   3.007   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.239   2.991   0.006   4.236
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   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   2.991   0.006   4.231
   57        1.232   3.006   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.995   0.005   4.235
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.239
   62        1.242   2.953   0.006   4.201
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.243   2.989   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.242   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.232   3.004   0.005   4.241
   76        1.241   2.952   0.007   4.200
   77        1.231   3.005   0.005   4.241
   78        1.242   2.972   0.007   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.228   2.967   0.004   4.200
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.237   2.959   0.006   4.202
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.007   0.005   4.244
   92        1.240   2.983   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.250   2.860   0.006   4.117
   95        1.231   3.015   0.005   4.251
   96        1.247   2.981   0.011   4.238
   97        1.243   2.955   0.011   4.209
   98        1.247   2.954   0.011   4.212
   99        1.243   2.965   0.010   4.218
  100        1.241   3.062   0.012   4.315
  101        1.261   2.903   0.013   4.177
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.155
  111        0.147   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.171   0.008   0.001   0.180
  116        0.201   0.010   0.001   0.212
  117        0.098   0.002   0.000   0.100
--------------------------------------------------
tot         108.19  239.32   16.14  363.65
 

 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):     1021.430
                            User time (sec):      829.235
                          System time (sec):      192.196
                         Elapsed time (sec):     1021.633
  
                   Maximum memory used (kb):      944472.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       302036
                          Major page faults:            0
                 Voluntary context switches:        21639