[gpaw-users] Changes in the new PAW setups bundle of 26/10 ("gpaw-setups-0.9.9672")

[Ask Hjorth Larsen]

Hi

2012/11/23 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
(...)
> A negative outcome from the way new setups are generated is that most of
> them require now eigensolver='cg' or 'dav' to achieve convergence.
> The new Oxygen setup is also a bit harder, so requires finer grid.
>
> Best regards,
>
> Marcin

This last part is rather unfortunate because cg and dav, compared to
rmm-diis, reduce the performance of GPAW by a large factor for systems
of non-trivial size.  Furthermore those solvers don't support band
parallelization AFAIK.  What can be done about this?

Regards
Ask