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

2019-07-31 Thread 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 
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 
> > Corrosion in 4D: 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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> >
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> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

2019-07-30 Thread Peter Blaha 
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
www.numis.northwestern.edu 
Corrosion in 4D: 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
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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

2019-07-30 Thread 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
www.numis.northwestern.edu
Corrosion in 4D: 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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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