[Wien] LDA+U changed between the versions?

[Jian-Xin Zhu]

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