<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">For O, I will suggest using a 1/2 hole in the O 1K core state. A tricky problem (which I do not have a full answer for) is what spin to use for the core hole, and also the best method to avoid changes of spin-state (e.g. runfsm).</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Nov 17, 2019 at 9:04 AM 丁一凡 <<a href="mailto:yfding0375@foxmail.com">yfding0375@foxmail.com</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">Respected Prof. Marks,<div><br></div><div>Thanks for your so quick reply!  This method may not be suitable for me. My TEM experiment data are core-loss spectra (O K EELS). I want to simulate EELS that is consistent with the experiment, but I have not done it so far (perhaps because of charge transfer). I have downloaded the PRM paper and am reading them.</div>_______________________________________________<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>