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

[Peter Blaha]

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
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