[CP2K-user] [CP2K:18212] How to set multigrid cutoff for GAPW?

[Nicholas Winner]

Thanks Professor! I see the function in ao_utils.F and it makes sense now.

On Thursday, December 15, 2022 at 5:02:36 AM UTC-8 jgh wrote:

> Hi
>
> the maxiumum exponent included in the soft basis is:
>
> zet = gauss_exponent(lshell, rc_hard, eps_fit, 1.0_dp)
>
> where rc_hard is the "hard" radius of the atom "HARD_EXP_RADIUS".
>
> It is the exponent that leads to a functional value of eps_fit at a 
> distance of
> rc_hard from the atom.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Winner <nwi... at berkeley.edu>
> Sent: Wednesday, December 14, 2022 9:10 PM
> To: cp2k
> Subject: Re: [CP2K:18205] How to set multigrid cutoff for GAPW?
>
> 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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