[Wien] Large band gap in LDA+U

Thu Feb 20 20:40:07 CET 2020

No, it's not related to option AFM specifically. If I understood correctly, your system is AFM (atoms 5 and 14 are Fe with opposite signs of the magnetic moment). If yes, then the U and J in case.inorb for both atoms should be the same:
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

0.367 0.073        U J (Ry)   Note: you can also use U_eff = U-J and J=0 (for atom 5)

0.367 0.073        U J (Ry)   Note: you can also use U_eff = U-J and J=0 (for atom 14)

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
Sent: Thursday, February 20, 2020 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U

Dear Fabian
I did not use AFM option. I meant that my magnetic system is AFM, by simply considering one Fe spin up and another down. I guess what you commented is for AFM option. I will cross check it again in manual. Thank you very much.
Ali

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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Tran, Fabien <fabien.tran at tuwien.ac.at>
Sent: Thursday, February 20, 2020 5:08:33 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Large band gap in LDA+U

You mentioned that you are doing AFM calculations, but case.inorb and case.indmc do not correspond to that. In these files, there should be two lines (one for Fe (spin-up) and the other for Fe(spin-down)), as well as the corresponding two lines for the values of U and J. Look at the example of AFM NiO in this file:

$WIENROOT/SRC_templates/case.inorb

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
Sent: Thursday, February 20, 2020 4:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U

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<mailto: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<http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI<http://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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