Hi Laurence and Peter, Has the version 10.2 been available for download?
Thanks, Jianxin On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: > Two comments: > > 1. There was a bug in the density matrix mixing which was introduced > with the hybrids (around Wien2k 8.X) which is corrected in 10.1. You > may want to use the file read_denmat.f and write_denmat.f from the > current SRC_mixer and replace the 9.2 versions, use the current > SRC_mixer instead of your 9.2 version or (probably best) update to > 10.1. If you do not update keep a copy of the old versions just in > case! > > 2. Even though you think a LDA+U, hybrid or similar calculation is > converged in terms of -cc or -ec, it may not in fact be properly > converged. In the 10.1 version you want to do a grep -e :DMATR to > check, look (by hand) at the new/old density matrix files. You can > also do a grep -e :MVORD for 10.1 and some earlier versions. The 10.2 > mixer should do a better job. > > On Mon, Aug 2, 2010 at 4:16 PM, mazin <mazin at nrl.navy.mil> wrote: >> This may have been already discussed here, but here is the question: >> I have a calculation (CeTe3, if that matters) that was 2 years ago converged >> with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit. >> >> Now if I try to run WIEN2k_09 on these files, it finds the calculation >> completely unconverged and eventually converges to a different solution, >> with the lower Hubbard band 1 eV higher and affecting the Fermi surface (the >> UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable instead, I >> get the same result as before. In fact, my old calculation then appears >> fully converged when I run the '07 executable. >> >> Has something drastically changed in the way how LDA+U is implemented or in >> the way how it interacts with spin-orbit? >> >> Thanks! >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien