<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Yes. L23 for Cr/Ni.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Some look "fine", some look like rubbish.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 31, 2019 at 6:45 AM 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">NI/Cr K-edges or more likely L2,3 edges ???<br>
<br>
TM-K edges should be fully converged (but beware of neglected quadrupole <br>
excitations due to the high energy)<br>
TM-L edges are quite problematic anyway, at least in "correlated" oxides.<br>
<br>
Rerun with larger TM radii (and smaller O) and compare the spectrum. I <br>
don't think you will see much difference.<br>
<br>
I've never used the extended potential option, but maybe it is ok.<br>
<br>
Am 31.07.2019 um 06:23 schrieb Laurence Marks:<br>
> For a (strange) Ni/Cr/O with RMTs of 1.75, 1.75, 1.52 I am getting <br>
> reasonable K-edge EELS for the O (with a Slater 1/2 hole), but some of <br>
> the Ni/Cr look bad. With them I am getting a stack of warnings in <br>
> case.outputelnes which look like the radial integral is not converging <br>
> well. Is this where one would use the extend potential option (not yet <br>
> sure how to use that)?<br>
> <br>
> Or something else...<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" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
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> <<a href="http://www.numis.northwestern.edu/MURI" rel="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>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">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 nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>