Dear Nick, Tanks for your kind reply.
Best Wishes, On Wed, Jul 20, 2016 at 10:20 AM, Nick Papior <nickpap...@gmail.com> wrote: > A ZGNR is a 1-dimensional system. This means that the corresponding > reciprocal cell is 1-dimensional. > > Hence you should only calculate the bandstructure along periodic lattice > vectors. In this case the third cell vector. This is not reflected in your > bandlines block. > > Also, if you want the bandstructure of a pristine ZGNR, you should reduce > your geometry to the minimal unit cell/atoms. Otherwise you have > band-foldings (which may, or may not, be desired). > > 2016-07-20 6:32 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>: > >> Dear SIESTA users, >> >> I'm trying to calculate band structure of ZGNR. But the obtained result >> seems wrong. I checked everything but I don't find the problem. >> So, could anyone help me with this problem? Any comment will be >> appreciated. Thanks. >> >> my fdf: >> >> >> SystemLabel ZGNR >> >> NumberOfAtoms 84 >> >> NumberOfSpecies 1 >> %block ChemicalSpeciesLabel >> 1 6 C >> %endblock ChemicalSpeciesLabel >> >> LatticeConstant 1.000000 Ang >> >> %block LatticeVectors >> 49.190240 0.0000000 0.0000000 >> 0.0000000 17.216584 0.0000000 >> 0.0000000 0.0000000 17.216584 >> %endblock LatticeVectors >> >> AtomicCoordinatesFormat Ang >> %block AtomicCoordinatesAndAtomicSpecies >> 1.424573 0.000000 -0.0000190 1 >> 2.130544 0.000000 -1.2306270 1 >> 3.556068 0.000000 -1.2306060 1 >> 4.262992 0.000000 -0.0000220 1 >> 5.687207 0.000000 -0.0000210 1 >> 6.394538 0.000000 -1.2306100 1 >> 7.818672 0.000000 -1.2306130 1 >> 8.526009 0.000000 -0.0000160 1 >> 9.950250 0.000000 -0.0000230 1 >> 10.657196 0.000000 -1.2305960 1 >> 12.083009 0.000000 -1.2306350 1 >> 12.788179 0.000000 -0.0000540 1 >> 1.424447 0.000000 2.4595040 1 >> 2.130573 0.000000 1.2288990 1 >> 3.556074 0.000000 1.2288950 1 >> 4.262993 0.000000 2.4594960 1 >> 5.687210 0.000000 2.4594970 1 >> 6.394541 0.000000 1.2289100 1 >> 7.818672 0.000000 1.2289110 1 >> 8.526009 0.000000 2.4594970 1 >> 9.950253 0.000000 2.4595030 1 >> 10.657212 0.000000 1.2289130 1 >> 12.083118 0.000000 1.2289050 1 >> 12.788176 0.000000 2.4595420 1 >> 1.424491 0.000000 4.9189870 1 >> 2.130618 0.000000 3.6884220 1 >> 3.556085 0.000000 3.6884230 1 >> 4.262994 0.000000 4.9190080 1 >> 5.687208 0.000000 4.9190080 1 >> 6.394541 0.000000 3.6884210 1 >> 7.818670 0.000000 3.6884240 1 >> 8.526006 0.000000 4.9190000 1 >> 9.950232 0.000000 4.9190150 1 >> 10.657200 0.000000 3.6884120 1 >> 12.083023 0.000000 3.6884340 1 >> 12.788375 0.000000 4.9190900 1 >> 1.424593 0.000000 7.3785450 1 >> 2.130528 0.000000 6.1479280 1 >> 3.556070 0.000000 6.1479440 1 >> 4.262987 0.000000 7.3785220 1 >> 5.687208 0.000000 7.3785200 1 >> 6.394542 0.000000 6.1479280 1 >> 7.818671 0.000000 6.1479310 1 >> 8.526002 0.000000 7.3785130 1 >> 9.950230 0.000000 7.3785240 1 >> 10.657157 0.000000 6.1478930 1 >> 12.082766 0.000000 6.1479730 1 >> 12.788722 0.000000 7.3785650 1 >> 1.424597 0.000000 9.8380290 1 >> 2.130523 0.000000 8.6074510 1 >> 3.556065 0.000000 8.6074470 1 >> 4.262982 0.000000 9.8380360 1 >> 5.687207 0.000000 9.8380350 1 >> 6.394536 0.000000 8.6074450 1 >> 7.818675 0.000000 8.6074460 1 >> 8.526000 0.000000 9.8380320 1 >> 9.950221 0.000000 9.8380360 1 >> 10.657120 0.000000 8.6074320 1 >> 12.082572 0.000000 8.6074650 1 >> 12.788849 0.000000 9.8380450 1 >> 1.424567 0.000000 12.2975670 1 >> 2.130516 0.000000 11.0669660 1 >> 3.556065 0.000000 11.0669560 1 >> 4.262983 0.000000 12.2975440 1 >> 5.687204 0.000000 12.2975430 1 >> 6.394539 0.000000 11.0669610 1 >> 7.818672 0.000000 11.0669590 1 >> 8.526001 0.000000 12.2975490 1 >> 9.950227 0.000000 12.2975360 1 >> 10.657112 0.000000 11.0669600 1 >> 12.082526 0.000000 11.0669460 1 >> 12.788823 0.000000 12.2975090 1 >> 1.424530 0.000000 14.7570410 1 >> 2.130569 0.000000 13.5264530 1 >> 3.556073 0.000000 13.5264630 1 >> 4.262983 0.000000 14.7570470 1 >> 5.687206 0.000000 14.7570490 1 >> 6.394537 0.000000 13.5264650 1 >> 7.818669 0.000000 13.5264620 1 >> 8.526003 0.000000 14.7570560 1 >> 9.950232 0.000000 14.7570400 1 >> 10.657143 0.000000 13.5265080 1 >> 12.082699 0.000000 13.5264050 1 >> 12.788415 0.000000 14.7569600 1 >> %endblock AtomicCoordinatesAndAtomicSpecies >> >> MeshCutoff 300 Ry >> SolutionMethod diagon >> xc.functional GGA >> xc.authors PBE >> >> #basis set defenition >> PAO.BasisType split >> PAO.BasisSize DZP >> PAO.EnergyShift 0.005 Ry >> PAO.SplitNorm 0.15 >> >> %block PS.lmax >> C 3 >> %endblock PS.lmax >> >> # relaxation >> #MD.TypeOfRun CG >> #MD.NumCGsteps 200 >> #MD.MaxForceTol 0.01 eV/Ang >> >> MaxSCFIterations 400 >> DM.MixingWeight 0.10 >> DM.Tolerance 1.d-5 >> DM.NumberPulay 6 >> >> %block kgrid_Monkhorst_Pack >> 1 0 0 0.0 >> 0 1 0 0.0 >> 0 0 20 0.0 >> %endblock kgrid_Monkhorst_Pack >> >> UseSaveDM True >> >> BandLinesScale ReciprocalLatticeVectors >> >> %block bandlines >> 1 0.5000000000 0.0000000000 0.0000000000 \Gamma >> 20 -0.5000000000 0.0000000000 0.5000000000 X >> 40 -0.5000000000 -0.5000000000 0.5000000000 K >> 60 -0.5000000000 -0.5000000000 0.0000000000 M >> 80 -0.5000000000 0.0000000000 0.0000000000 \Gamma >> 100 -0.5000000000 -0.5000000000 0.5000000000 K >> 120 -0.5000000000 -0.5000000000 0.0000000000 M >> 140 -0.5000000000 0.0000000000 0.5000000000 X >> %endblock bandlines >> >> >> >> > > > -- > Kind regards Nick >
