<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">If you interpret +U as a Slater-Janek method (see DOI: 10.1103/PhysRevMaterials.2.025001 and references therein), you can use it to estimate the effect fairly well.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 30, 2019 at 2:05 PM Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</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">Dear WIEN-users,<br>
<br>
How to calculate the high-lying energy level in XPS (close to valence <br>
band, less than the standard 6 Ry)?<br>
To put the core hole, the only way that I know is to change the 6 Ry to <br>
a less value and move the level from the semi-core (valence) to the core.<br>
Is it correct?<br>
<br>
Best regards<br>
Lyudmila Dobysheva<br>
------------------<br>
Physics-Techn.Institute,<br>
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.<br>
426000 Izhevsk Kirov str. 132<br>
Russia<br>
---<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>