[Wien] lcore stops

[Peter Blaha]

> > You should never run a case where identical atoms (Si) have different
> > radii !
> 
> I don't understand why?  The Si atoms are inequivalent.  I only
> chose a smaller one for the Si atom near the hydrogen-terminated
> surface.  Is it because of some basis-function mismatching problem
> at the muffin-tin surface between the two Si atoms?

This means according to the variational principle that you choose a poorer 
basis set for the atom with the smaller sphere. It will lead to higher 
eigenvalues for this atom, and thus may introduce some artificial charge 
transfer,......

This is also the reason for the RMT rules (see faq page on the web). These 
rules guarantee that you get the most "ballenced" basisset.

                                      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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