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