[Wien] Ambiguity in instructions for XPS/XAS/TELNES

[Laurence Marks]

Also...there might be a deeper problem since if one uses an "up" core hole,
unless FSM is used the final state can have a spin change.

On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> I think there is a slightly ambiguity for spin-polarized cases in the UG.
> I don't see mention that one has to carefully setup case.incup/case.incdn
> for the core hole (or fractional hole). From what I can see it does not
> seem like this is an issue in the later calculations, but I think it is
> easy for someone to inadvertantly calculate a spin-unresolved for for a
> spin case.
>
> N.B., for my own sanity, it would be nice if someone could confirm that
> xtelnes/xspec don't really care about the occupancies in case.inc, just an
> adequate list of states.
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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