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]" im Auftrag von "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 1.0 BROYD/PRATT, mixing > -4 1 3 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM > 0.6 0.00 U 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