[Wien] LDA+U, spin up and down
Ali Baghizhadeh
ali.baghizhadeh at ua.pt
Thu Mar 5 12:57:06 CET 2020
Thank you very much Prof. Blaha. I will try to follow all recommendations.
Regards
Ali
-----Original Message-----
From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Thursday, 5 March 2020 10:02
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LDA+U, spin up and down
Your :MMI and the :MMT look absolutely ok.
The Lu are basically non-magnetic, the O seem to behave antiferromagnetically. It means you should have the same number of spin-up and dn electrons, i.e. you have the same occupations and thus should have a gap in both spin-directions.
Maybe you need to converge the scf cycle better (smaller :DIS)
After that, if you still have a half-metal, analyse the partial DOS and the band structures to find out which states are at EF.
In case of Lu-f, you may need a U also on Lu-4f.
Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:
> Dear Prof. Blaha
>
> Thank you.
>
> 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.
>
> The analysis of case.scf shows following results:
>
> MMT: 0.00012
>
> MMI:
>
> case.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00350
>
> case.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00613
>
> case.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00768
>
> case.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00385
>
> case.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 = 4.02712 (Fe)
>
> case.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.07328
>
> case.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.09103
>
> case.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.09647
>
> case.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.10131
>
> case.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.27719
>
> case.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.26978
>
> case.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.28291
>
> case.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.29177
>
> case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690 (Fe)
>
> Sincerely
>
> Ali
>
> ------------------------------------------------------------------------
>
> *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter
> Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* 04 March 2020 17:16
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] LDA+U, spin up and down
>
> LuFeO3 has 5 atoms per f.u. with one Fe.
>
> You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
> least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
> or higher, you can have at most 10 atoms/cell. So the question is: is
> your stoichiometry correct ?
>
> Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0
>
> If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
> (even when the Fe are).
>
>
>
> Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
>> Dear WIEN2k users
>>
>> I am running spin polarized calculation on LuFeO3 structure, with Fe
>> ions having spin up and down in unit cell. I did volume
>> optimization/force minimization, and then I used LDA+U to open the
>> bandgap. It does work fine for spin up when I plot the density of
>> states, but for spin down, it is conductive. I cannot explain this
>> behavior, and I do not know how to look for the root/s of the problem.
>> Please any comment will be highly appreciated.
>>
>> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
>>
>> 1 2 0 nmod, natorb, ipr
>>
>> PRATT 1.0 BROYD/PRATT, mixing
>>
>> 5 1 2 iatom nlorb, lorb
>>
>> 14 1 2 iatom nlorb, lorb
>>
>> 1 nsic 0..AMF, 1..SIC, 2..HFM
>>
>> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0
>>
>> 0.367 0.073 U J
>>
>> Sincerely
>>
>> Ali
>>
>>
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>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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