[CP2K-user] [CP2K:19366] what is the physical meaning of cutoff and rel_cutoff

[Jürg Hutter]

Hi

CUTOFF is the plane wave cutoff used to expand the total density.
REL_CUTOFF is the cutoff used to expand a Gaussian with exponent 1.
This is needed for the multi-grid algorithm where each Gaussian is
integrated on a grid according to its exponent.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Penghchao Zhang <pczhang1997 at gmail.com>
Sent: Saturday, October 14, 2023 5:33 AM
To: cp2k
Subject: [CP2K:19364] what is the physical meaning of cutoff and rel_cutoff

Dear CP2K group,

The way I see it, cutoff is for charge and rel_cutoff is for orbitals. Do you think this is correct? Or could you please explain more about the physical meaning of cutoff and rel_cutoff, do they just have a numerical meaning? (as shown in https://www.cp2k.org/howto:converging_cutoff#converging_rel_cutoff)

Thanks in advance!

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