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Dear Prof. Blaha</div>
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I did run simulation accordingly. The MMTOT increases as SCF cycles increases. After 100 cycles I could not get convergence criteria (runsp_lapw -p -ec 0.0001 -cc 0.001). I will try to run it again, after 40 cycles I may switch to LDA+U on Fe and Yb with
following lines in<span> </span><i>case.inorb</i>:</div>
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<span style="margin: 0px"> </span><span style="margin: 0px; color: rgb(23, 78, 134)"><span> </span>1 1 3 iatom nlorb, lorb (Yb1)</span><span style="margin: 0px"><br>
</span>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(23, 78, 134)"> 2 1 3 iatom nlorb, lorb (Yb2)</span><br>
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<div style="margin: 0px"><span style="margin: 0px; color: rgb(23, 78, 134)"> 7 1 2 iatom nlorb, lorb (Fe1)</span><br>
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<span style="margin: 0px; color: rgb(23, 78, 134)"> 18 1 2 iatom nlorb, lorb (Fe2)</span><br>
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<span style="margin: 0px; color: rgb(23, 78, 134)"><br>
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<span style="margin: 0px">Thank you very much.</span></div>
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<span style="margin: 0px">Ali</span></div>
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<span style="margin: 0px; color: rgb(23, 78, 134)"><br>
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<span style="margin: 0px"><b><i>Result of 100 cycles SCF:</i></b></span></div>
<img size="9886" contenttype="image/png" unselectable="on" tabindex="-1" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:f59a08ed-e7c3-44e5-8880-c6dfea2afde9"><br>
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<span style="margin: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(134, 17, 6); background-color: rgb(255, 255, 255)">MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.25927 Yb dn</span><span style="margin: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"><br>
</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"></span>
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<span style="margin: 0px; color: rgb(134, 17, 6)">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.48645 Yb up</span><br>
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:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00746<br>
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:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.00736<br>
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:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.00758<br>
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<div style="margin: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00127<br>
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:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 3.79220 Fe up<br>
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<div style="margin: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.01135<br>
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<div style="margin: 0px; font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.10220<br>
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:MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.07024<br>
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:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.15729<br>
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:MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.20039<br>
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:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.31173<br>
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:MMI014: MAGNETIC MOMENT IN SPHERE 14 = -0.18168<br>
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:MMI015: MAGNETIC MOMENT IN SPHERE 15 = -0.19616<br>
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:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.32032<br>
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:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.30970<br>
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:MMI018: MAGNETIC MOMENT IN SPHERE 18 = -3.41998 Fe dn<br>
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<b><i>case.inst file:</i></b></div>
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<span style="margin: 0px">Yb</span><span style="margin: 0px"><br>
</span>
<div style="margin: 0px"><span style="margin: 0px">Xe 4 </span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">4, 3,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">4, 3,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(222, 106, 25)">4,-4,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(222, 106, 25)">4,-4,4.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(222, 106, 25)">5, 2,0.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(222, 106, 25)">5, 2,1.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">6,-1,1.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">6,-1,1.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">Yb</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">Xe 4 </span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">4, 3,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">4, 3,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(195, 151, 29)">4,-4,4.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(195, 151, 29)">4,-4,3.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(195, 151, 29)">5, 2,1.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px; color: rgb(195, 151, 29)">5, 2,0.0 N</span><br>
</div>
<div style="margin: 0px"><span style="margin: 0px">6,-1,1.0 N</span><br>
</div>
<span style="margin: 0px">6,-1,1.0 N</span></div>
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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 Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Tuesday, April 7, 2020 11:21 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Treating 4f states as core</font>
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<div class="PlainText">Your Yb are ferromagnetic, not AFM, therefore MMTOT=2<br>
<br>
Most likely you started the GGA+U with some wrong configuration and the <br>
corresponding dmat drives it FM.<br>
<br>
Make a new directory, copy struct and inst file (make sure, all atoms <br>
are non-magnetic except Yb and Fe, both with the proper AFM order.<br>
<br>
runsp (no -orb)<br>
<br>
check magnetic structure, if correct<br>
<br>
runsp -orb<br>
<br>
<br>
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