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no k-resolved spectral function as in DMFT tutorial

Posted: Tue May 04, 2021 8:53 pm
by antonio
Dear all,
I use the version 9.4.0 of abinit. I have an issue in generating the k-resolved spectral function as in section 7 of the tutorial ... l-function

Despite I follow all the steps as described in the page, I don't get any file


and the calculation ends normally. Please, attached you find the log_5_DS3 and the tdmft_5.abo files for more information - I renamed them as *.in because the page was forbidding any attachment with extensions like txt, dat, log...
Thanks a lot in advance for your help!


Re: no k-resolved spectral function as in DMFT tutorial  [SOLVED]

Posted: Tue Jun 01, 2021 4:16 pm
by amadon
Dear Antonio,

Thanks for your message.
The error comes from a bug that has been added in the source file.
You have to comment the line "dtset%usedmft=0" in m_invars2.F90 such that you have (around line 3605):
if (dtset%nbandkss /= 0 .and. dtset%usedmft/=0) then
else if (dtset%optdriver==3) then
else if(dtset%optdriver==4) then
With this correction, the file tdmft_5o_DS3_DFTDMFT_SpectralFunction_kresolved_from_realaxisself is written and
the k resolved band structure can be plotted.

Next ABINIT version will include the bug correction.
Best regards

Re: no k-resolved spectral function as in DMFT tutorial

Posted: Wed Jun 02, 2021 11:47 pm
by antonio
Dear Bernard,
now it works. Thanks a lot for the help!

All the best