[CP2K-user] choice of preconditioner and accuracy

[Matt W]

No, the accuracy is determined by the convergence criterion (EPS_SCF). The 
preconditioner will only affect how quickly (if) it gets there.

Matt

On Wednesday, October 24, 2018 at 9:26:44 AM UTC+1, Daniele Fontanari wrote:
>
> Hello everyone,
>
> I noticed, when testing MD and GEO_OPT runs on a system with around ~1000 
> atoms, that each SCF step can take considerably less if I switch from 
> FULL_ALL to FULL_KINETIC inside FORCE_EVAL / DFT / SCF / OT / 
> PRECONDITIONER.
> I was wondering if the choice might impact also accuracy of results for 
> the convergence of the SCF, leading to possibly wrong results (expecially 
> for md) or if the convergence is essentially the same with all method.
>
> cheers
>
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