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Dear Fabian<br>
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I did not use AFM option. I meant that my magnetic system is AFM, by simply considering one Fe spin up and another down. I guess what you commented is for AFM option. I will cross check it again in manual. Thank you very much.<br>
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Ali<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Tran, Fabien <fabien.tran@tuwien.ac.at><br>
<b>Sent:</b> Thursday, February 20, 2020 5:08:33 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Large band gap in LDA+U</font>
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<p>You mentioned that you are doing AFM calculations, but case.inorb and case.indmc do not correspond to that. In these files, there should be two lines (one for Fe (spin-up) and the other for Fe(spin-down)), as well as the corresponding two lines for the values
of U and J. Look at the example of AFM NiO in this file:</p>
<p>$WIENROOT/SRC_templates/case.inorb<br>
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<p><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizhadeh@ua.pt><br>
<b>Sent:</b> Thursday, February 20, 2020 4:37 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Large band gap in LDA+U</font>
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<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">Dear Prof. Laurence</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">Thank you.</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">My case.inorb is as following, with atom 5 and 14 as Fe:</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">1 2 0 nmod, natorb, ipr</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">PRATT 1.0 BROYD/PRATT, mixing</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> 5 1 2 iatom nlorb, lorb</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> 14 1 2 iatom nlorb, lorb</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> 1 nsic 0..AMF, 1..SIC, 2..HFM</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> 5.00 1.00 U J</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">And case.indmc</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">-12. Emin cutoff energy</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">2 number of atoms for which density matrix is calculated</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">5 1 2 index of 1st atom, number of L's, L1</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">14 1 2 ditto for 2nd atom, repeat NATOM times</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">0 0 r-index, (l,s)index
</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">Best regards</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D">Ali</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt; font-family:"Calibri",sans-serif; color:#1F497D"> </span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt; font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt; font-family:"Calibri",sans-serif"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<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 <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Large band gap in LDA+U</span></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).</span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif; color:black"> </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.</span></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">ali.baghizhadeh@ua.pt</a>> wrote:</p>
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<p class="MsoNormal" style="">Dear Wien2k users</p>
<p class="MsoNormal" style="">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.</p>
<p class="MsoNormal" style=""> </p>
<p class="MsoNormal" style="">Sincerely</p>
<p class="MsoNormal" style="">Ali Baghi zadeh</p>
<p class="MsoNormal" style=""> </p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">-- </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></p>
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<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</p>
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