<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">How are you handling the Lu 4f? In general they will be wrong.</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">0.55 occupancy? Some supercell with O vacancies?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 20, 2020 at 9:37 AM Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt">ali.baghizhadeh@ua.pt</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">
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<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Dear Prof. Laurence<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Thank you.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">My case.inorb is as following, with atom 5 and 14 as Fe:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">1 2 0 nmod, natorb, ipr<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">PRATT 1.0 BROYD/PRATT, mixing<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> 5 1 2 iatom nlorb, lorb<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> 14 1 2 iatom nlorb, lorb<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> 1 nsic 0..AMF, 1..SIC, 2..HFM<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> 5.00 1.00 U J<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">And case.indmc<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">-12. Emin cutoff energy<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">2 number of atoms for which density matrix is calculated<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">5 1 2 index of 1st atom, number of L's, L1<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">14 1 2 ditto for 2nd atom, repeat NATOM times<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">0 0 r-index, (l,s)index
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Best regards<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Ali<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> Wien [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>]
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> Thursday, 20 February 2020 16:31<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Large band gap in LDA+U<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a guess.<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt" target="_blank">ali.baghizhadeh@ua.pt</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal">Dear Wien2k users<u></u><u></u></p>
<p class="MsoNormal">I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with PBE potential. To do so, I used spin polarized AFM calculation by breaking symmetry of lattice to
have opposite spin directions for Fe. Then after convergence of scf, I did optimize atomic positions. In PDOS plot, it shows metallic behavior, while experimentally, I expect something like 1.6 eV band gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows
band gap of 3.2 eV no matter which U chooses for spin up Fe, and again metallic phase for spin down Fe. I do not know how to resolve my problem, and what parameters or steps might be wrong and I have to check? Any comment will be really appreciated.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Sincerely<u></u><u></u></p>
<p class="MsoNormal">Ali Baghi zadeh<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal"><br clear="all">
<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">-- <u></u><u></u></p>
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<p class="MsoNormal">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><u></u><u></u></p>
<div>
<p class="MsoNormal">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<u></u><u></u></p>
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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>