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

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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

no k-resolved spectral function as in DMFT tutorial

Post by antonio » Tue May 04, 2021 8:53 pm

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

https://docs.abinit.org/tutorial/dmft/# ... l-function

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

tdmft_5o_DS3_DFTDMFT_SpectralFunction_kresolved_from_realaxisself

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!

Antonio
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amadon
Posts: 46
Joined: Mon Aug 24, 2009 10:58 am

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

Post by amadon » Tue Jun 01, 2021 4:16 pm

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
dtset%plowan_compute=1
!dtset%usedmft=0
else if (dtset%optdriver==3) then
dtset%plowan_compute=10
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
Bernard
Bernard Amadon
CEA
France

antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

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

Post by antonio » Wed Jun 02, 2021 11:47 pm

Dear Bernard,
now it works. Thanks a lot for the help!

All the best

Antonio

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