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<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">Dear Prof. Marc<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">Bascially the total energy conerges well and quick.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic moment, it goes to oxygen ions.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">I will try my next run with more realistic cc and ec, thank you.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D">Ali<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-size:11.0pt;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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> Friday, 13 March 2020 16:09<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<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></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?<o:p></o:p></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.<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></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">ali.baghizhadeh@ua.pt</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH">Dear WIEN2k users</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH">A typical procedure of force minimization is like this:</span><o:p></o:p></p>
<p class="gmail-m702600255425738752msolistparagraph"><span lang="en-CH">1-</span><span lang="en-CH" style="font-size:7.0pt">
</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><o:p></o:p></p>
<p class="gmail-m702600255425738752msolistparagraph"><span lang="en-CH">2-</span><span lang="en-CH" style="font-size:7.0pt">
</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><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH" style="color:#1F4E79">* I did not see any warning in scf files.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH">Best regards and thank you.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH">Ali</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="en-CH"> </span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></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><o:p></o:p></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<o:p></o:p></p>
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