Dear Siesta users, I want to do a calculation for armchair boron nitride.
First, I calculated the band structure for a H-terminated 16-atom supercell
and everything goes well but after repeating it in the Z-direction the band
structure is completely different. Below is my input data.
Any help will be kindly appreciated.
SystemName BN96
SystemLabel BN96
NumberOfAtoms 120
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 5 B
2 7 N
3 1 H
%endblock ChemicalSpeciesLabel
%block PAO.BasisSizes
B DZP
N DZP
H DZP
%endblock PAO.BasisSizes
XC.functional GGA
XC.authors PBE
LatticeConstant 1.00 Ang
%block LatticeVectors
15.018416 0.0000000 00000000
00000000 28.110748 00000000
00000000 000000000 26.254219
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
4.99806814 10.13030569 2.89878885 1 1 B
4.99801199 11.37370733 3.63699571 2 2 N
4.99813743 10.16471314 1.48289328 2 3 N
4.99812179 11.38404166 0.71785760 1 4 B
4.99804236 12.63371830 2.90545729 1 5 B
4.99806374 13.89026758 3.63634513 2 6 N
4.99806280 12.63872750 1.44914602 2 7 N
4.99813944 13.89416751 0.71724054 1 8 B
4.99808119 15.14493850 2.90508953 1 9 B
4.99803141 16.40046336 3.63686499 2 10 N
4.99813910 15.14888146 1.44842366 2 11 N
4.99812876 16.40559615 0.71755851 1 12 B
4.99798906 17.65533796 2.90555046 1 13 B
4.99788191 18.87467491 3.67055732 2 14 N
4.99805568 17.66574148 1.44897236 2 15 N
4.99801717 18.90931974 0.71071300 1 16 B
4.99806503 9.03677971 3.45950287 3 17 H
4.99816033 9.28332644 0.96932716 3 18 H
4.99786641 19.75624771 3.15723011 3 19 H
4.99796237 20.00283849 1.27139448 3 20 H
4.99790820 10.13026825 7.27450101 1 21 B
4.99785143 11.37366593 8.01269652 2 22 N
4.99797713 10.16465317 5.85858366 2 23 N
4.99796310 11.38401554 5.09356218 1 24 B
4.99788147 12.63368077 7.28115248 1 25 B
4.99790238 13.89022701 8.01205439 2 26 N
4.99790265 12.63867734 5.82484688 2 27 N
4.99797974 13.89413190 5.09294272 1 28 B
4.99792079 15.14489396 7.28078063 1 29 B
4.99787292 16.40043022 8.01257295 2 30 N
4.99797938 15.14884390 5.82412986 2 31 N
4.99796881 16.40555142 5.09325906 1 32 B
4.99782955 17.65530332 7.28124601 1 33 B
4.99772085 18.87461246 8.04627489 2 34 N
4.99789629 17.66570882 5.82467266 2 35 N
4.99785742 18.90927773 5.08641847 1 36 B
4.99790512 9.03673862 7.83520640 3 37 H
4.99800035 9.28329729 5.34504337 3 38 H
4.99770663 19.75622876 7.53291210 3 39 H
4.99780259 20.00280486 5.64709520 3 40 H
4.99774776 10.13022465 11.65017932 1 41 B
4.99769162 11.37362315 12.38839710 2 42 N
4.99781561 10.16464145 10.23430424 2 43 N
4.99780189 11.38396802 9.46925765 1 44 B
4.99772147 12.63364075 11.65685073 1 45 B
4.99774209 13.89018391 12.38775530 2 46 N
4.99774334 12.63863840 10.20055561 2 47 N
4.99781899 13.89409322 9.46863329 1 48 B
4.99776070 15.14485300 11.65647996 1 49 B
4.99771319 16.40038834 12.38827319 2 50 N
4.99781908 15.14880766 10.19983398 2 51 N
4.99780894 16.40551135 9.46895174 1 52 B
4.99766994 17.65526407 11.65694927 1 53 B
4.99756106 18.87456680 12.42197812 2 54 N
4.99773633 17.66566869 10.20037198 2 55 N
4.99769738 18.90924352 9.46210019 1 56 B
4.99774541 9.03669567 12.21089917 3 57 H
4.99784023 9.28323459 9.72071812 3 58 H
4.99754692 19.75618834 11.90861606 3 59 H
4.99764272 20.00276817 10.02279069 3 60 H
4.99758812 10.13017685 16.02589674 1 61 B
4.99753127 11.37358333 16.76410391 2 62 N
4.99765763 10.16458132 14.60998785 2 63 N
4.99764282 11.38392650 13.84496156 1 64 B
4.99756195 12.63358809 16.03255206 1 65 B
4.99758197 13.89014168 16.76346249 2 66 N
4.99758319 12.63859473 14.57625676 2 67 N
4.99765873 13.89404767 13.84433456 1 68 B
4.99760086 15.14481184 16.03217901 1 69 B
4.99755183 16.40033769 16.76397725 2 70 N
4.99765895 15.14876214 14.57553922 2 71 N
4.99764912 16.40546906 13.84465302 1 72 B
4.99750985 17.65522206 16.03265294 1 73 B
4.99740103 18.87453081 16.79766802 2 74 N
4.99757680 17.66562368 14.57607693 2 75 N
4.99753786 18.90919938 13.83780354 1 76 B
4.99758540 9.03665035 16.58660083 3 77 H
4.99768062 9.28320750 14.09643369 3 78 H
4.99738736 19.75613356 16.28432895 3 79 H
4.99748293 20.00272333 14.39849509 3 80 H
4.99742852 10.13013382 20.40160295 1 81 B
4.99737215 11.37354866 21.13980846 2 82 N
4.99749564 10.16454978 18.98570372 2 83 N
4.99748155 11.38387124 18.22066665 1 84 B
4.99740148 12.63354311 20.40826258 1 85 B
4.99742241 13.89010092 21.13916200 2 86 N
4.99742194 12.63855815 18.95196128 2 87 N
4.99749862 13.89400225 18.22003732 1 88 B
4.99744078 15.14477309 20.40789153 1 89 B
4.99739248 16.40028816 21.13967889 2 90 N
4.99749864 15.14871318 18.95124247 2 91 N
4.99748967 16.40543162 18.22035809 1 92 B
4.99735150 17.65518426 20.40836085 1 93 B
4.99724180 18.87448338 21.17337082 2 94 N
4.99741886 17.66557039 18.95178243 2 95 N
4.99737901 18.90915565 18.21351862 1 96 B
4.99742567 9.03661448 20.96231577 3 97 H
4.99752096 9.28314897 18.47214398 3 98 H
4.99722705 19.75608897 20.66004066 3 99 H
4.99732298 20.00267293 18.77420044 3 100 H
4.99726813 10.13009861 24.77732756 1 101 B
4.99721146 11.37351605 25.51551349 2 102 N
4.99733724 10.16449783 23.36139144 2 103 N
4.99732294 11.38383326 22.59638147 1 104 B
4.99724225 12.63350510 24.78397400 1 105 B
4.99726393 13.89006896 25.51486318 2 106 N
4.99726309 12.63852685 23.32765948 2 107 N
4.99733912 13.89395915 22.59575459 1 108 B
4.99728149 15.14473680 24.78360247 1 109 B
4.99723173 16.40025358 25.51538284 2 110 N
4.99733939 15.14867356 23.32694193 2 111 N
4.99732980 16.40539836 22.59606912 1 112 B
4.99719038 17.65514450 24.78406595 1 113 B
4.99708161 18.87445457 25.54907740 2 114 N
4.99725754 17.66552974 23.32748817 2 115 N
4.99721830 18.90911567 22.58922803 1 116 B
4.99726578 9.03658152 25.33802960 3 117 H
4.99736051 9.28313172 22.84786684 3 118 H
4.99706706 19.75605129 25.03574576 3 119 H
4.99716287 20.00263032 23.14990782 3 120 H
%endblock AtomicCoordinatesAndAtomicSpecies
#For Convergence and Speed
MaxSCFIterations 500 # Maximum Number of iterations
DM.MixingWeight 0.05 # Mixing Beta
DM.NumberPulay 5
DM.Tolerance 1.d-5 # Thershold For Charge Density
DM.UseSaveDM TRUE # Save Density matrix for next interupted
SCF's
SolutionMethod diagon # OrderN or Diagon
# FFT Grid
MeshCutoff 500 Ry
# Basis Definetion
PAO.EnergyShift 50 meV
PAO.SplitNorm 0.15
PAO.BasisSize DZP
WriteIonPlotFiles TRUE
WriteCoorXmol TRUE
%block kgrid.MonkhorstPack
1 0 0 0.0
0 1 0 0.0
0 0 25 0.5
%endblock kgrid.MonkhorstPack
#Relaxation
#MD.TypeOfRun CG
#MD.NumCGsteps 1000
#MD.VariableCell TRUE
#MD.MaxForceTol 0.02 eV/Ang
MD.UseSaveCG true
MD.UseSaveXV true
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.00000 0.000000 0.000000 \Gamma
50 0.00000 0.000000 0.500000 Z
%endblock BandLines
#%block ProjectedDensityOfStates
-20.00 10.00 0.01000 1000 ev
#%endblock ProjectedDensityOfStates
#%block LocalDensityOfStates
-10.00 5.00 ev
#%endblock LocalDensityOfStates
WriteEigenvalues .true.
WriteKBands .true.
WriteBands .true.
WriteWaveFunctions .true.
WriteMullikenPop 1
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