<div dir="auto"><div>Sorry to disagree with Peter, but I doubt that the Lu are close to right.<br>I assume that atoms 10-13 are Lu; 0.3 is much too large.<br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 5, 2020, 03:02 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your :MMI and the :MMT look absolutely ok.<br>
The Lu are basically non-magnetic, the O seem to behave <br>
antiferromagnetically. It means you should have the same number of <br>
spin-up and dn electrons, i.e. you have the same occupations and thus <br>
should have a gap in both spin-directions.<br>
<br>
Maybe you need to converge the scf cycle better (smaller :DIS)<br>
<br>
After that, if you still have a half-metal, analyse the partial DOS and <br>
the band structures to find out which states are at EF.<br>
In case of Lu-f, you may need a U also on Lu-4f.<br>
<br>
<br>
<br>
<br>
Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:<br>
> Dear Prof. Blaha<br>
> <br>
> Thank you.<br>
> <br>
> In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms. <br>
> Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to <br>
> the one with lower symmetry and I am trying to even lower symmetry by <br>
> splitting at least oxygen atoms. The final objective is core hole for <br>
> EELS calculations, so I do not want multiplicity of atoms.<br>
> <br>
> The analysis of case.scf shows following results:<br>
> <br>
> MMT: 0.00012<br>
> <br>
> MMI:<br>
> <br>
> case.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00350<br>
> <br>
> case.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00613<br>
> <br>
> case.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00768<br>
> <br>
> case.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00385<br>
> <br>
> case.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 = 4.02712 (Fe)<br>
> <br>
> case.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.07328<br>
> <br>
> case.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.09103<br>
> <br>
> case.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.09647<br>
> <br>
> case.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.10131<br>
> <br>
> case.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.27719<br>
> <br>
> case.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.26978<br>
> <br>
> case.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.28291<br>
> <br>
> case.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.29177<br>
> <br>
> case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690 (Fe)<br>
> <br>
> Sincerely<br>
> <br>
> Ali<br>
> <br>
> ------------------------------------------------------------------------<br>
> <br>
> *From:*Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Peter <br>
> Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>><br>
> *Sent:* 04 March 2020 17:16<br>
> *To:* <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> *Subject:* Re: [Wien] LDA+U, spin up and down<br>
> <br>
> 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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> <br>
> -- <br>
> --------------------------------------------------------------------------<br>
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-- <br>
--------------------------------------------------------------------------<br>
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</blockquote></div></div></div>