Dear Andrey,
You seem to run a super-cell, ie many cells along the 2D plane: Thus your band structure gets folded into the small Brillouin zone, and it is difficult to find the bands ("Dirac point") as-is. There are references now in the literature for un-folding the band structure, I know of one tool for doing this (Jonas Björk et co, http://www.ifm.liu.se/theomod/compphys/band-unfolding/), or you try figuring out the back-folding by first thinking how the Brillouin zones of the (1x1) cell and your super-cell would fit and then following the bands in your calculation.
Greetings from Sunny Montrouge, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Fri, 15 Jan 2016, Andrey Chibisov wrote:
Dear Colleagues. I study silicene. My input file is: &CONTROL calculation ='scf', restart_mode='from_scratch', pseudo_dir = '/Silicene/Espresso', outdir = '/Silicene/Espresso/temp', / &SYSTEM ibrav = 4, celldm(1) = 29.368422675588050347010890147159, celldm(3) = 0.6781823680434460881147409128054, nat = 32, ntyp = 1, ecutwfc = 36, occupations = 'smearing', smearing = 'gauss', degauss = 0.02, nosym=.true., nspin = 2, starting_magnetization(1) = 0.4, nbnd =135, / &ELECTRONS conv_thr = 1.D-9, mixing_beta = 0.3, / &IONS ion_dynamics = 'bfgs', / &CELL cell_dynamics = 'bfgs', cell_dofree = 'xy', / ATOMIC_SPECIES Si 28.0855 Si.UPF ATOMIC_POSITIONS (crystal) Si 0.00137 0.00177 1.00011 Si 0.08390 0.16877 0.95815 Si 0.25137 0.00177 1.00011 Si 0.33390 0.16877 0.95815 Si 0.50137 0.00177 1.00011 Si 0.58390 0.16877 0.95815 Si 0.75137 0.00177 1.00011 Si 0.83390 0.16877 0.95815 Si 0.00137 0.25177 1.00011 Si 0.08390 0.41877 0.95815 Si 0.25137 0.25177 1.00011 Si 0.33390 0.41877 0.95815 Si 0.50137 0.25177 1.00011 Si 0.58390 0.41877 0.95815 Si 0.75137 0.25177 1.00011 Si 0.83390 0.41877 0.95815 Si 0.00137 0.50177 1.00011 Si 0.08390 0.66877 0.95815 Si 0.25137 0.50177 1.00011 Si 0.33390 0.66877 0.95815 Si 0.50137 0.50177 1.00011 Si 0.58390 0.66877 0.95815 Si 0.75137 0.50177 1.00011 Si 0.83390 0.66877 0.95815 Si 0.00137 0.75177 1.00011 Si 0.08390 0.91877 0.95815 Si 0.25137 0.75177 1.00011 Si 0.33390 0.91877 0.95815 Si 0.50137 0.75177 1.00011 Si 0.58390 0.91877 0.95815 Si 0.75137 0.75177 1.00011 Si 0.83390 0.91877 0.95815 K_POINTS automatic 8 8 1 0 0 0 How I can find the K-point on the band structure? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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