[Wien] trial energy El in case.in1

[Peter Blaha]

You should use the LOWER energy for l=1 (because a semicore state has a much
larger spin-orbit effect than a valence state.)


> When we prepare the input file for LAPWSO, i.e., case.inso,
> I should use always the first energy parameter E_1 and de (corresponding
> to l=1),  rather than E_2 and de, in the case.in1 (or case.in1c) to set
> the values of  E-param and de (in the line for atom-number, E-param for a
> p_1/2 LO). Is it correct?

-- 

                                       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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