[Wien] Change in order of APW+lo/lo states?

[Laurence Marks]

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
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-- 
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