<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I personally believe that it is critical to correct the 5d as well as 4f for the lanthanides, even though the 5d are essentially empty. However, not everyone agrees with this and at least some versions of lapwso do not support having +U on more than one state.</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">In addition (even worse), there were some bugs in time reversal symmetrization that may have effected 4f orbitals.</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">I would strongly suggest updating and retesting.</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">N.B., personally I have significant reservations about +U for 4f.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 24, 2020 at 11:04 AM pluto <<a href="mailto:pluto@physics.ucdavis.edu" target="_blank">pluto@physics.ucdavis.edu</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 All,<br>
<br>
I am trying to calculate a simple 4f compound with GGA+U, ferromagnetic <br>
exchange (FM) and SOC. FM calculation without SOC using the literature U <br>
settings looks reasonable, I am getting a gapped band structure similar <br>
to anyone else.<br>
<br>
But running SCF with GGA+U and SOC removes the gap, it also seems to <br>
change the exchange splitting of 4f, which basically tells me that U on <br>
4f is not in effect anymore. Actually the problem happens with this <br>
inorb file, when natorb=1 and nlorb=2:<br>
<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 2 2 3 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.25 0.00 U J U on d levels<br>
0.42 0.00 U J U on f levels<br>
<br>
When nlorb is reduced to 1, and U is used only for 4f levels things <br>
start to look "normal" also with SOC. So, it seems SOC cannot handle <br>
nlorb>1 (perhaps just a bug).<br>
<br>
I am using couple of years old version of WIEN2k, perhaps this has been <br>
fixed in the meantime. Otherwise, any comment would be appreciated!<br>
<br>
Best,<br>
Lukasz<br>
<br>
-- <br>
Dr. Lukasz Plucinski<br>
Group Leader, FZJ PGI-6<br>
Phone: +49 2461 61 6684<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>