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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizha...@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 Get Outlook for Android<https://aka.ms/ghei36> ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Tran, Fabien <fabien.t...@tuwien.ac.at> Sent: Thursday, February 20, 2020 5:08:33 PM To: A Mailing list for WIEN2k users <wien@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizha...@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-boun...@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@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.baghizha...@ua.pt<mailto:ali.baghizha...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA&s=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q&e= SEARCH the MAILING-LIST at: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA&s=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ&e= -- 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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