[Wien] LDA+U problems
Use only positive values. Maybe the UG is not clear enough. Am 03.12.2012 21:51, schrieb Jifeng Sun: Dear Dr. Fecher, Thank you for your reply. As I read from the user guide, those are the atom idexes from *.struct file. And they are positive for cubic system, negative for non-cubic system. Cheers, Jifeng - Original Message - From: Gerhard Fecher fecher at uni-mainz.de To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, December 3, 2012 2:18:24 PM Subject: Re: [Wien] LDA+U problems why is your atom number negative (-4) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at magnet.fsu.edu] Gesendet: Montag, 3. Dezember 2012 19:37 An: A Mailing list for WIEN2k users Betreff: [Wien] LDA+U problems Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. Thanks for your attention. Here are my input file for *.inorb and *.indm. *.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing -4 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.6 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 *.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] LDA+U problems
Dear Dr. Blaha, Thank you so much, that helps a lot. Regards, Jifeng PhD candidate National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University sun at magnet.fsu.edu - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, December 4, 2012 1:29:02 AM Subject: Re: [Wien] LDA+U problems Use only positive values. Maybe the UG is not clear enough. Am 03.12.2012 21:51, schrieb Jifeng Sun: Dear Dr. Fecher, Thank you for your reply. As I read from the user guide, those are the atom idexes from *.struct file. And they are positive for cubic system, negative for non-cubic system. Cheers, Jifeng - Original Message - From: Gerhard Fecher fecher at uni-mainz.de To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, December 3, 2012 2:18:24 PM Subject: Re: [Wien] LDA+U problems why is your atom number negative (-4) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at magnet.fsu.edu] Gesendet: Montag, 3. Dezember 2012 19:37 An: A Mailing list for WIEN2k users Betreff: [Wien] LDA+U problems Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. Thanks for your attention. Here are my input file for *.inorb and *.indm. *.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing -4 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.6 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 *.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] LDA+U problems
Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. Thanks for your attention. Here are my input file for *.inorb and *.indm. *.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing -4 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.6 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 *.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun
[Wien] LDA+U problems
why is your atom number negative (-4) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at magnet.fsu.edu] Gesendet: Montag, 3. Dezember 2012 19:37 An: A Mailing list for WIEN2k users Betreff: [Wien] LDA+U problems Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. Thanks for your attention. Here are my input file for *.inorb and *.indm. *.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing -4 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.6 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 *.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] LDA+U problems
Dear Dr. Fecher, Thank you for your reply. As I read from the user guide, those are the atom idexes from *.struct file. And they are positive for cubic system, negative for non-cubic system. Cheers, Jifeng - Original Message - From: Gerhard Fecher fec...@uni-mainz.de To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, December 3, 2012 2:18:24 PM Subject: Re: [Wien] LDA+U problems why is your atom number negative (-4) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at magnet.fsu.edu] Gesendet: Montag, 3. Dezember 2012 19:37 An: A Mailing list for WIEN2k users Betreff: [Wien] LDA+U problems Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. Thanks for your attention. Here are my input file for *.inorb and *.indm. *.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing -4 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.6 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 *.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
