[Wien] final states and case.inc

[Peter Blaha]

> That would entail that in order to compare the initial and final state core
> level shifts I would need to determine a new reference point for the final
> state calculations which would be zero. Do people generally just take a couple
> of bulk atoms and perform final state calculations on these so as to determine
> the zero position (for those that don't do photoemission, surface core level
> shifts are generally referenced to a bulk component which is located at 0
> energy).

The experimental PE reference is the Fermi Energy, which they set to zero! 
Thus you don't need to do any special calculations, just calculate your core 
level energy relative to EF.

The "absolute" energy scale, which was discussed here during the last weeks
is necessary only when you want to calculate the "work-function".


                                      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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