[Wien] Semi-core calculation

[Peter Blaha]

> The UG, as well as google does not have much information about semi-core
> calculations except to mention case.in1s and case.in2s (and it looks like
> case.klists is also needed). Is this an obsolete option, and if not can
> someone provide a little more information. Thanks.

It is (more or less) an obsolete option. It was used in pre-LO times, when
"2-window" calculations for valence and semicore states were necessary, 
which are now replaced by extra LOs and a 1-window calculation.

It still can be use to do some tricks (partial occupation of some
lower states,...)
                                      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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