[CP2K-user] [CP2K:18205] How to set multigrid cutoff for GAPW?

[Nicholas Winner]

Thanks Jurg and Marcella. I ran a few tests and it looks like with the 
defaults all the exponents are pretty small (e.g. <5). 

How does EPSFIT used to determine the exponent cutoff? I read through some 
cp2k tutorial slides and all the ones I found say that the exponents are 
mapped, but not what the criteria exactly is.
On Tuesday, December 13, 2022 at 11:51:28 PM UTC-8 jgh wrote:

> Hi
>
> the soft basis set (printed out with MEDIUM) is used for the GPW grid part.
> Typically, the max exponent of the soft basis is in the range of 5-8.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Winner <nwi... at berkeley.edu>
> Sent: Tuesday, December 13, 2022 11:47 PM
> To: cp2k
> Subject: [CP2K:18191] How to set multigrid cutoff for GAPW?
>
> I know there is a well defined way for setting CUTOFF in the multigrid for 
> GPW. Following Lippert's paper (
> https://link.springer.com/article/10.1007/s002140050523), we can take the 
> relative cutoff and multiply it by the maximum exponent in the basis set.
>
> That seems like the wrong strategy for the all electron basis sets, which 
> can have exponents over 10,000.
>
> Is there a scheme for setting the cutoff in GAPW, and is there a reference 
> like Lippert's paper that can help understand that scheme?
>
> Thanks,
> Nick
>
>
>
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