<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Which energy is lower? The lower energy is more correct.</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., is the Lu magnetic? Did you ever pay attention to this?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.N.B., your -cc and -ec values are too small for reality.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 13, 2020 at 10:00 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 lang="en-CH" style="font-family:"Times New Roman",serif">Dear WIEN2k users<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">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. <u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">A typical procedure of force minimization is like this:<u></u><u></u></span></p>
<p class="gmail-m_702600255425738752MsoListParagraph"><u></u><span lang="en-CH" style="font-family:"Times New Roman",serif"><span>1-<span style="font:7pt "Times New Roman"">
</span></span></span><u></u><span dir="LTR"></span><span lang="en-CH" style="font-family:"Times New Roman",serif">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><u></u><u></u></span></p>
<p class="gmail-m_702600255425738752MsoListParagraph"><u></u><span lang="en-CH" style="font-family:"Times New Roman",serif"><span>2-<span style="font:7pt "Times New Roman"">
</span></span></span><u></u><span dir="LTR"></span><span lang="en-CH" style="font-family:"Times New Roman",serif">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><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif;color:rgb(31,78,121)">* I did not see any warning in scf files.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Best regards and thank you.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Ali<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><u></u> <u></u></span></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>