[CP2K-user] [CP2K:19368] what is the physical meaning of cutoff and rel_cutoff

[Vahiya Mitanshu]

What will be the difference for low cutoff value and high or default cutoff
value. Means I'm performing one system at cutoff value 10 and another at
280 or higher. How it will going to affect the result?

On Mon, 16 Oct, 2023, 2:41 pm Jürg Hutter, <hutter at chem.uzh.ch> wrote:

> 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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