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<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Dear Prof. Blaha<o:p></o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Thank you.<o:p></o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms. Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to the one with lower symmetry and I am
trying to even lower symmetry by splitting at least oxygen atoms. The final objective is core hole for EELS calculations, so I do not want multiplicity of atoms. <o:p></o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">The analysis of case.scf shows following results:<o:p></o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:red">MMT: 0.00012
<o:p></o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:red">MMI:<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00350</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00613</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00768</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00385</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 = 4.02712
</span><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#5B9BD5">(Fe)</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.07328</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.09103</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.09647</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.10131</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.27719</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.26978</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.28291</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.29177</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:red">case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690
</span><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#5B9BD5">(Fe)</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif;color:black">Sincerely<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif;color:black">Ali<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter
Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> 04 March 2020 17:16<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] LDA+U, spin up and down</span><span style="font-family:"Calibri",sans-serif;color:black">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:black">LuFeO3 has 5 atoms per f.u. with one Fe.<br>
<br>
You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at <br>
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2 <br>
or higher, you can have at most 10 atoms/cell. So the question is: is <br>
your stoichiometry correct ?<br>
<br>
Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0<br>
<br>
If spin-up .ne. spin-dn it means that some atoms are not AFM ordered <br>
(even when the Fe are).<br>
<br>
<br>
<br>
Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:<br>
> Dear WIEN2k users<br>
> <br>
> I am running spin polarized calculation on LuFeO3 structure, with Fe <br>
> ions having spin up and down in unit cell. I did volume <br>
> optimization/force minimization, and then I used LDA+U to open the <br>
> bandgap. It does work fine for spin up when I plot the density of <br>
> states, but for spin down, it is conductive. I cannot explain this <br>
> behavior, and I do not know how to look for the root/s of the problem. <br>
> Please any comment will be highly appreciated.<br>
> <br>
> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)<br>
> <br>
> 1 2 0 nmod, natorb, ipr<br>
> <br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> <br>
> 5 1 2 iatom nlorb, lorb<br>
> <br>
> 14 1 2 iatom nlorb, lorb<br>
> <br>
> 1 nsic 0..AMF, 1..SIC, 2..HFM<br>
> <br>
> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0<br>
> <br>
> 0.367 0.073 U J<br>
> <br>
> Sincerely<br>
> <br>
> Ali<br>
> <br>
> <br>
> _______________________________________________<br>
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