[Wien] whether wien2k can calculate the COOP or ELF?

[Peter Blaha]

> I don't know whether or not wien2k can calculate COOP (Crystal Orbital
> Overlap Populations) or ELF(electron localization function).

No, WIEN2k cannot do COOP nor ELF.

While COOP might be more difficult to implement, all the ingrediences for
ELF are present (lapw0), but need to be put together to make it usable.

                                     P.Blaha
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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/
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