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Dear Prof. Marc <br>
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I will send these files once i'll be connected. Thank you very much. <br>
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Best regards <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 Laurence Marks <laurence.marks@gmail.com><br>
<b>Sent:</b> Friday, March 13, 2020 4:36:06 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Force minimization, net magnetic moment</font>
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I mean :ENE</div>
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Please send me directly (and maybe Peter) your final case.scfm file and also case.struct, or provide a link. You keep on providing incomplete information so we have no real idea -- we are guessing (I am for certain).</div>
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For instance, the composition you write of <span style="font-family:Arial,Helvetica,sans-serif; font-size:small; color:rgb(34,34,34)">(Lu0.5Sc0.5)FeO3 is not AFM except in a large supercell as it contains an extra 0.05Lu beyond the stoichiometric (Lu0.5Sc0.5)3+
Fe3+ (O2-)3.</span></div>
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<div dir="ltr" class="gmail_attr">On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt">ali.baghizhadeh@ua.pt</a>> wrote:<br>
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<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">Dear Prof. Marc<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1)<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">Bascially the total energy conerges well and quick.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic moment, it goes to oxygen ions.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">I will try my next run with more realistic cc and ec, thank you.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">Best regards<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; color:rgb(31,73,125)">Ali<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11pt; 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)"><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> Friday, 13 March 2020 16:09<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] Force minimization, net magnetic moment<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">Which energy is lower? The lower energy is more correct.<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">N.B., is the Lu magnetic? Did you ever pay attention to this?<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif; color:black">N.N.B., your -cc and -ec values are too small for reality.<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 Fri, Mar 13, 2020 at 10:00 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"><span lang="en-CH">Dear WIEN2k users</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may
face net magnetic moment. </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">A typical procedure of force minimization is like this:</span><u></u><u></u></p>
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<span lang="en-CH">1-</span><span lang="en-CH" style="font-size:7pt"> </span>
<span lang="en-CH">Coverge scf: runsp_lapw –p –fc 1 –ec 0.00001 –cc 0.00001 <span style="color:red">
(result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).</span></span><u></u><u></u></p>
<p class="gmail-m_-4508561001368671955gmail-m702600255425738752msolistparagraph">
<span lang="en-CH">2-</span><span lang="en-CH" style="font-size:7pt"> </span>
<span lang="en-CH">min –I –j “runsp_lapw –p –I –i 120 –cc 0.00001 –fc 2” (also tried fc=5 and 1),
<span style="color:red">(result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)</span></span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned that for spin polarized cases, force minimization may need more care.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH" style="color:rgb(31,78,121)">* I did not see any warning in scf files.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">Best regards and thank you.</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH">Ali</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="en-CH"> </span><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>
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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<u></u><u></u></p>
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-- <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>
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