[Wien] writing new program for configuration of case.int (Prof Blaha)

[Peter Blaha]

Yes, it could be useful, although probably one would still have to edit it and
make certain selections in a general case.

It should take into account the element and decide from that whether an s,p,d (or f)
DOS is most likely interesting + the corresponding symmetry decomposition.

Eg. for carbon, I'd plot only s + p (eventually px,py,pz);
while for Ti I'd plot only d (plus its decomposition).

Please note, that with the new QTL program, also a decomposition of f-states is possible.

Regards

morteza jamal schrieb:
> Dear Prof Blaha,
> I would like to write a shell for configuration of
> case.int file.
> you think, it will be useful for WIEN2k package.
> Your's
> Morteza Jamal 
> 
> 
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                                       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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