[Wien] Large band gap in LDA+U

[Laurence Marks]

How are you handling the Lu 4f? In general they will be wrong.

0.55 occupancy? Some supercell with O vacancies?

On Thu, Feb 20, 2020 at 9:37 AM Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
wrote:

> Dear Prof. Laurence
>
> Thank you.
>
> My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
>
> My case.inorb is as following, with atom 5 and 14 as Fe:
>
> 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
>
>    5.00  1.00        U J
>
>
>
> And case.indmc
>
> -12.                      Emin cutoff energy
>
> 2                       number of atoms for which density matrix is
> calculated
>
> 5  1  2      index of 1st atom, number of L's, L1
>
> 14  1  2      ditto for 2nd atom, repeat NATOM times
>
> 0 0           r-index, (l,s)index
>
>
>
> Best regards
>
> Ali
>
>
>
> *From:* Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf
> Of *Laurence Marks
> *Sent:* Thursday, 20 February 2020 16:31
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Large band gap in LDA+U
>
>
>
> For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).
>
>
>
> Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a
> guess.
>
>
>
> On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
> wrote:
>
> Dear Wien2k users
>
> I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19,
> with PBE potential. To do so, I used spin polarized AFM calculation by
> breaking symmetry of lattice to have opposite spin directions for Fe. Then
> after convergence of scf, I did optimize atomic positions. In PDOS plot, it
> shows metallic behavior, while experimentally, I expect something like 1.6
> eV band gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap
> of 3.2 eV no matter which U chooses for spin up Fe, and again metallic
> phase for spin down Fe. I do not know how to resolve my problem, and what
> parameters or steps might be wrong and I have to check? Any comment will be
> really appreciated.
>
>
>
> Sincerely
>
> Ali Baghi zadeh
>
>
>
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> --
>
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
>
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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