Re: [Wien] Band structure with SO

Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you have to keep the sequence of the lapw1/lapwso steps: x lapw1 -band -up # without -orb, this will be added in the so step x lapw1 -band -dn x lapwso -up -orb # here

Re: [Wien] Band structure with SO

nombre de Peter Blaha pbl...@theochem.tuwien.ac.at Enviado: viernes, 13 de junio de 2014 02:58 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Band structure with SO Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you