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BSE double grid with W90-interpolated energies
Posted: Fri Apr 01, 2022 10:44 am
by jannisk93
Dear developers,
yambo 4 had the option "ypp -b" for reading Wannier90-generated .bxsf files. This could be used to obtain eigenvalues on a fine k-grid in order to construct a better L_0 for the BSE (double grid technique). Has this functionality been removed in yambo 5? I am unable to find it.
Best regards
Re: BSE double grid with W90-interpolated energies
Posted: Fri Apr 01, 2022 10:55 am
by claudio
Dear Jannis
I don't know if this feature is still present, but in reality you do not need it.
Just put additional k-points in a nscf calculation and read them without passing for the Wannier functions,
as explained here:
http://www.attaccalite.com/speed-up-die ... ith-yambo/
se also this discussion
viewtopic.php?t=1504
best
Claudio
Re: BSE double grid with W90-interpolated energies
Posted: Fri Apr 01, 2022 1:30 pm
by jannisk93
Dear Claudio,
thanks for the quick reply. Unfortunately, calculating all eigenvalues with DFT is not an option, since I am using a hybrid functional. I can run a calculation with 2x2x2 kpoints, but 10x10x10 or so would be far too much. I suppose I'll use yambo 4 then, or write a script that does what "ypp -b" did previously.
Best
Re: BSE double grid with W90-interpolated energies
Posted: Fri Apr 01, 2022 4:07 pm
by claudio
Ok in this case I will check what happened to that options and make you know
best
Claudio