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<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Dear WIEN2k users<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></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.<o:p></o:p></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. <o:p></o:p></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:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo2"><![if !supportLists]><span lang="en-CH" style="font-family:"Times New Roman",serif"><span style="mso-list:Ignore">1-<span style="font:7.0pt "Times New Roman"">     
</span></span></span><![endif]><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><o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo2"><![if !supportLists]><span lang="en-CH" style="font-family:"Times New Roman",serif"><span style="mso-list:Ignore">2-<span style="font:7.0pt "Times New Roman"">     
</span></span></span><![endif]><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><o:p></o:p></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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif;color:#1F4E79">* I did not see any warning in scf files.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Best regards and thank you.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Ali<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
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