[Wien] LDA+U changed between the versions?

[Laurence Marks]

The 10.2 mixer is in beta-testing. If someone has a real need talk to
me off-line, but be prepared to deal with bugs (hopefully none, but a
beta is only a beta).

On Mon, Aug 2, 2010 at 5:02 PM, Jian-Xin Zhu <jxzhu at lanl.gov> wrote:
> 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
>
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-- 
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.