[Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

[Laurence Marks]

runfsm will handle the spin part at least. The qtl parts of w2web won't
work, but it can be done by hand.

In principle the other part can be handled by constraining dmat in the
mixer -- which I have not written as nobody seemed interested when I asked
some months ago...

_____
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

On Wed, Jul 31, 2019, 06:39 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If you excite a spin-up core electron it should in principle go into a
> spin-up conduction band state (on that atom AND into an l+-1 state).
>
> These conditions can never be fulfilled in general. If you are lucky,
> the electron goes into the correct state (AND SHOULD CHANGE THE SPIN
> STATE !!), if not the electron (eg. for O-K spectra goes into a TM-d
> state) goes somewhere else. This is the reason why the instructions say:
> "either increase NE in case.in2 or put a background charge in case.inm".
>
> Core-hole calculations are an approximation .....
>
> Am 31.07.2019 um 03:31 schrieb Laurence Marks:
> > Maybe I am missing something.
> >
> > To do TELNES/XAS with a core hole (or a Slater 1/2 hole) for a magnetic
> > atom, I believe one has to use runfsm to ensure that the spin state does
> > not change as that would be GIGO. I don't see this in the documentation,
> > and in fact the w2web TELNES won't do this right.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> > Corrosion in 4D: http://www.numis.northwestern.edu/MURI
> > <http://www.numis.northwestern.edu/MURI>
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought"
> > Albert Szent-Gyorgi
> >
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> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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