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Dear Prof. Blaha</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you for your comments. Two Fe ions have opposite spins, and the same for two Yb ions. My calculation gets even worse when I use non-magnetic Sc doping into Yb sites (4 atoms of Sc and 2 atoms of Yb). The MMTxxx is not right for Yb ions and does not matter
if I choose opposite spins or same direction. Following is the MMTxxx from case.scfm and the case.inst for Yb ions. I used LDA+U on both Fe 3d (5 ev) and Yb 4f (7 ev or 8 ev). I ma not sure my problem comes back to 4f valance / core states selection or something
else?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you very much</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ali</div>
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<br>
</div>
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<span style="color: rgb(87, 6, 6);"><i></i></span><span>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.96882 Yb up<br>
</span>
<div><span style="color: rgb(87, 6, 6);"><i>
<div>:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.97094 Yb down<br>
</div>
<div>:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00206 Sc<br>
</div>
<div>:MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00049 Sc<br>
</div>
<div>:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00044 Sc<br>
</div>
<div>:MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.01014 Sc<br>
</div>
<div>:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 4.09590 Fe up<br>
</div>
<div>:MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.06864 O<br>
</div>
<div>:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.08810 O<br>
</div>
<div>:MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.11186 O<br>
</div>
<div>:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.13467 O<br>
</div>
<div>:MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.26836 O<br>
</div>
<div>:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.25931 O<br>
</div>
<div>:MMI014: MAGNETIC MOMENT IN SPHERE 14 = -0.27705 O<br>
</div>
<div>:MMI015: MAGNETIC MOMENT IN SPHERE 15 = -0.27571 O<br>
</div>
<div>:MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.27321 O<br>
</div>
<div>:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.27358 O<br>
</div>
<span>:MMI018: MAGNETIC MOMENT IN SPHERE 18 = -4.10554 Fe dn</span></i></span><i><br>
</i></div>
<div><span style="color: rgb(87, 6, 6);"><i><br>
</i></span></div>
<div><span style="color: rgb(87, 6, 6);"><i>case.inst File for Yb ions</i></span></div>
<div><span style="color: rgb(87, 6, 6);"><i><span></span></i></span></div>
<span style="color: rgb(94, 50, 124);">Yb</span><span><br>
</span>
<div><span style="color: rgb(94, 50, 124);">Xe 4 </span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4, 3,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4, 3,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4,-4,4.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4,-4,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">5, 2,1.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">5, 2,0.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">6,-1,1.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">6,-1,1.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">Yb</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">Xe 4 </span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4, 3,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4, 3,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4,-4,3.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">4,-4,4.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">5, 2,0.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">5, 2,1.0 N</span><br>
</div>
<div><span style="color: rgb(94, 50, 124);">6,-1,1.0 N</span><br>
</div>
<span style="color: rgb(94, 50, 124);">6,-1,1.0 N</span><i><span></span></i><br>
</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><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 8:00 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>
<div> </div>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">First of all you have to check your :MMIxxx values.<br>
<br>
Are the Yb magnetic ??? Do they have opposite spin ??<br>
Do the Fe atoms have opposite spin ??<br>
<br>
I guess it is more likely that your definition of an AFM structure or <br>
the starting case.inst file is not correct.<br>
<br>
PS: You can NOT create open-core calculations with init_lapw.<br>
<br>
You have to edit case.in1,2,c by hand. For this you have to <br>
"understand" the input.<br>
<br>
Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh:<br>
> Dear Users of Wien2K<br>
> <br>
> I am doing spin polarized calculation of h-YbFeO3 with Fe ions as <br>
> antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, <br>
> even with U =7 ev, the band gap is very narrow and MMT becomes as large <br>
> as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing <br>
> list, I may force Yb 4f orbitals to be core stateto resolve large <br>
> magnetic moments.<br>
> <br>
> To do so I assume I have to modify */case.in1c/* (or case.in1_st in <br>
> w2web?). The line: _3 0.30 0.0010 CONT 1_ should be modified <br>
> e.g. as _3 __-3.00 __0.0000 __CONT 1_. I got the value (-3) from mailing <br>
> list, but in my case, the threshold between core and valance states in <br>
> Yb is -4.5 ev as we see during initialization in the following. I do not <br>
> know how to come up with proper value to force Yb 4f to become Core <br>
> state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)?<br>
> <br>
> Thank you very much.<br>
> <br>
> Ali Baghi zadeh<br>
> <br>
> /Program input is: "13 -7.0 "/<br>
> <br>
> /Atomic configuration for atom: Yb1 Z= 70.00 /<br>
> <br>
> / ./<br>
> <br>
> .<br>
> <br>
> .<br>
> <br>
> 4D* -14.018197 -13.950573 2.00 2.00 1.0000 T<br>
> 4D -13.341524 -13.274425 3.00 3.00 1.0000 T<br>
> <br>
> 5S -4.359687 -4.309111 1.00 1.00 0.9745 F<br>
> <br>
> 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F<br>
> <br>
> 5P -2.153318 -2.103138 2.00 2.00 0.8939 F<br>
> <br>
> 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F<br>
> <br>
> 4F -0.671996 -0.607142 4.00 3.00 0.9853 F<br>
> <br>
> 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F<br>
> <br>
> 6S -0.346341 -0.313221 1.00 1.00 0.0802 F<br>
> <br>
> <br>
> _______________________________________________<br>
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> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671<br>
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