Thanks. I guess there was a change somewhere between 9.1 and 11.1 in terms of which states were APW+lo and which were lo -- I just did not notice.
On Thu, Mar 14, 2013 at 4:26 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > I don't think there was any change in the last version. > > For "shallow semicore" states (like O-2s, -1.5 Ry) we take this as > APW+lo and put a "local orbital" at higher energies. > > However, for "deep semicore" states (eg. at -4 Ry) we reverse the order. > > The philosophy is that these deep lying states should be quite > reasonably described by a single LO, while the O-2s states form a real > "band" and thus are better described by APW+lo. > > In any case, experience shows that it odes not matter much how you do it. > > On 03/13/2013 05:24 PM, Laurence Marks wrote: >> I noticed that the latest version has changed the order so APW+lo is >> not being used in many cases for the lower-energy states semi-core >> (e.g. Ti p) and only a lo for the state near the Fermi energy. Is this >> intentional -- an explanation for the mailing list might be useful. >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
