[gpaw-users] General script for analyzing parameter convergence

[Morten Gjerding]

Hi gpaw-users.

A question of a more general nature:

I'm getting tired of doing all the parameter convergence (that is,
converging stuff such as kpts, bands etc.) by explicit coding every single
time I'm doing calculations on a new system and therefore I'm trying to
figure out how this could be done in a more general way. Since I'm no
programming wiz I would like to know if you have been able to make some
more general script to handle the parameter convergence of the systems you
are treating, which I could possibly use as inspiration.

In more explicit terms I need to converge a lot of parameters both in
ground state calculations (kpts, nbands, perhaps vacuum and possibly
gridspacing [most likely not necessary]) and in a linear response
calculation very similar to the linear dielectric response (
https://wiki.fysik.dtu.dk/gpaw/tutorials/dielectric_response/dielectric_response.html)
with convergence parameters being: spectral broadening factor (eta), energy
cutoff (ecut), transition threshold (ftol), the maximum energy used in the
spectrum (wmax).

I do realize that your convergence criteria probably will differ from mine
since I'm interested optical properties of matter (and that is the stuff I
want my calculations to converge with respect to) and you are most likely
interested in something else, however, it doesn't matter what sort of
generalized parameter convergence solution you have made and if it doesn't
relate explicitly to my specific case. If you have done anything to make
the handling of the parameter convergence of your systems easier, please
let me know.

Kind regards,
Morten Gjerding.
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