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

[Marcin Dulak]

Hi,

On 11/23/12 15:03, Ask Hjorth Larsen wrote:
> 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?
i remember Jens Jørgen and your comments about that (old Ti setup case),
can you remind what was your conclusion?
The convergence problems seem to be related to the presence of semicore 
p-states:
https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-September/003190.html


Marcin
>
> Regards
> Ask
>
>