No, have to use supercells and test several "ordered" structures.
Only "cpa-calculations" can do that, but they neglect any short-range effect and in particular any relaxation of atomic positions, which can be substantial for so different elements as Al and Ga. ???? schrieb: > Dear WIEN2k users, > > I am running WIEN2k 08.2 to calculate optical constants of solids. > I would like to treat special system such as Al_{x} Ga_{1-x} As, where x = > from 0 to 1. > Is it possible to change the value x arbitrary and calculate by WIEN2k? > > Best regards, > Hiroshi Shinotsuka > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------