Re: [Wien] Large band gap in LDA+U
Dear Fabian Thank you Fabian, it is correct and now it works fine. Really appreciate for your comment. Best regards Ali From: Wien on behalf of Tran, Fabien Sent: 20 February 2020 19:40:07 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U 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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 (for atom 5) 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 (for atom 14) From: Wien on behalf of Ali Baghizhadeh 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 on behalf of Tran, Fabien Sent: Thursday, February 20, 2020 5:08:33 PM To: A Mailing list for WIEN2k users 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 on behalf of Ali Baghizhadeh 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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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 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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- Professor Laurenc
Re: [Wien] Large band gap in LDA+U
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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 (for atom 5) 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 (for atom 14) From: Wien on behalf of Ali Baghizhadeh 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 on behalf of Tran, Fabien Sent: Thursday, February 20, 2020 5:08:33 PM To: A Mailing list for WIEN2k users 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 on behalf of Ali Baghizhadeh 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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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 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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- 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
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 on behalf of Tran, Fabien Sent: Thursday, February 20, 2020 5:08:33 PM To: A Mailing list for WIEN2k users 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 on behalf of Ali Baghizhadeh 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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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 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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 on behalf of Ali Baghizhadeh 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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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 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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Large band gap in LDA+U
I really did not pay attention to this matter of 4f orbital of Lu. I will try to review literature and mailing list to get more information and solutions Thank you for your comment. Get Outlook for Android<https://aka.ms/ghei36> From: Wien on behalf of Laurence Marks Sent: Thursday, February 20, 2020 4:58:23 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U 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 mailto:ali.baghizha...@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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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<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 mailto: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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- 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 ___ 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=CW9VkLzT423BC5ihDQA0fNv5B9f2AM99nYRZtki-gMo=5H0neWCWOl2vhdX0mcBz32X5NS_qUgkytB8nRh3Z4h0= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=CW9VkLzT423BC5ihDQA0fNv5B9f2AM99nYRZtki-gMo=WCd4ylIY89Ztemf67jKKXaOpO4PqGByFoxKybuhKLGs= -- 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
Re: [Wien] Large band gap in LDA+U
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 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 1.0BROYD/PRATT, mixing > > 5 1 2 iatom nlorb, lorb > > 14 1 2 iatom nlorb, lorb > > 1 nsic 0..AMF, 1..SIC, 2..HFM > >0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 > >5.00 1.00U 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 > *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 > 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 > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= > > > > > -- > > 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 > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=CW9VkLzT423BC5ihDQA0fNv5B9f2AM99nYRZtki-gMo=5H0neWCWOl2vhdX0mcBz32X5NS_qUgkytB8nRh3Z4h0= > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=CW9VkLzT423BC5ihDQA0fNv5B9f2AM99nYRZtki-gMo=WCd4ylIY89Ztemf67jKKXaOpO4PqGByFoxKybuhKLGs= > -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 14 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.367 0.073U J (Ry) Note: you can also use U_eff = U-J and J=0 5.00 1.00U 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 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 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 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 > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8IwEoi8Urh-vGGjLg2nIG8ftikyK1H_UJWqM0g9oW-Q= > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=hq5MSDWdxJEPwQ5co4rYk2RDNIxVXkxIsYp-77rIXZA=8Y-51p-BNaqEEKL6yAOGdggmPb7YgHtc-41fmRKFLeQ= > -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
