[CP2K-user] [CP2K:18193] Re: How to set multigrid cutoff for GAPW?

[Marcella Iannuzzi]

Dear Nick

You could apply  the same scheme by considering the max exponent of the 
soft basis set. 
Kind regards
Marcella


On Tuesday, December 13, 2022 at 11:47:37 PM UTC+1 nwi... at berkeley.edu 
wrote:

> 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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