<div dir="auto">runfsm will handle the spin part at least. The qtl parts of w2web won't work, but it can be done by hand.<div dir="auto"><br></div><div dir="auto">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...</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 31, 2019, 06:39 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">If you excite a spin-up core electron it should in principle go into a <br>
spin-up conduction band state (on that atom AND into an l+-1 state).<br>
<br>
These conditions can never be fulfilled in general. If you are lucky, <br>
the electron goes into the correct state (AND SHOULD CHANGE THE SPIN <br>
STATE !!), if not the electron (eg. for O-K spectra goes into a TM-d <br>
state) goes somewhere else. This is the reason why the instructions say: <br>
"either increase NE in case.in2 or put a background charge in case.inm".<br>
<br>
Core-hole calculations are an approximation .....<br>
<br>
Am 31.07.2019 um 03:31 schrieb Laurence Marks:<br>
> Maybe I am missing something.<br>
> <br>
> To do TELNES/XAS with a core hole (or a Slater 1/2 hole) for a magnetic <br>
> atom, I believe one has to use runfsm to ensure that the spin state does <br>
> not change as that would be GIGO. I don't see this in the documentation, <br>
> and in fact the w2web TELNES won't do this right.<br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
> Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/MURI</a> <br>
> <<a href="http://www.numis.northwestern.edu/MURI" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/MURI</a>><br>
> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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