<div dir="auto"><div>I suggest checking DOI: 10.1103/PhysRevMaterials.2.025001</div><div>. My experience is that +U shoves the occupied 4f too deep. Without more details I can only suggest/guess.</div><div data-smartmail="gmail_signature">___<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 19, 2024, 12:31 pluto via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.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">Dear All,<br>
<br>
I have been calculating bands for a ternary compound containing Dy. Dy <br>
4f exhibits a complex multiplet in photoemission. Is there a correct way <br>
to get something at least approximately correct from GGA+U? Or is it <br>
hopeless because of the correlated nature of the photoemission final <br>
states (there are many more than 7 terms in the final state)? I was <br>
hoping to get something approximately correct to be able to look at the <br>
orbital decomposition.<br>
<br>
I also noticed that w2web does not plot fat bands for Dy 4f(3,3) orbital <br>
(Ylm decomposition calculated using qtl). An empty PS file is created. <br>
All other 4f Ylm orbital fat bands are plotted just fine. Things do not <br>
depend on which other orbitals and in which order are calculated by qtl, <br>
as can defined in case.inq. An example of case.inq file calculating s <br>
and f levels in Ylm basis:<br>
<br>
-9.0 3.0 Emin Emax<br>
1 number of atoms<br>
1 1 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 3 nL, l-values<br>
<br>
Loc-rot matrix on Dy in case.struct is an identity:<br>
<br>
Dy NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
<br>
Best,<br>
Lukasz<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>