[Wien] calculation of binding energy

[Peter Blaha]

As I haven't done much along these lines myself, I'd better not write a
unique guide about that. From what I've heared it should work quite well.
Important might be the point of "symmetry breaking" (or generate a supercell
when the unit cell is small), because you should NOT excite every atom
in the crystal, but only as few as possible (one out of N atoms).

I think that the delta-scf technique (Total energy differences between
groundstate and a calculation with a core hole + 1 electron in valence)
should be even more reliable.

Z+1 is slightly different and I would not recommend.

> The "delta-SCF" calculations that you mention, is this the same as the Z+1
> technique. I've been using the Slater transition state technique which I find
> works well with the exception that on slabs it shifts the core levels of the
> surface atoms "to far" to lower binding energies in comparison to bulk like
> atoms. Would it be possible that techniques like these are put on the faq
> page.


                                      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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