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
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!
tdmft_5.abo.in (518 KB)
log.in (426 KB)
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.
now it works. Thanks a lot for the help!
All the best
I followed the instruction and commented the line dtset%usedmft=0 in m_invars2.F90 file. What is the next step if my abinit was installed through Homebrew? I cannot compile the abinit-9.4.2 file since there is no build directory for my case.