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

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Winner <nwinner 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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