[CP2K-user] [CP2K:10873] Re: choice of preconditioner and accuracy

[Daniele Fontanari]

Thanks!

Il giorno mer 24 ott 2018 alle ore 10:58 Matt W <mattwa... at gmail.com>
ha scritto:

> 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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