[CP2K-user] [CP2K:19274] the size of supercelll

[Vahiya Mitanshu]

Hello Yue Qiang,
According to me the distance between the two atoms has to be greater than
0.5 angstrom. Because i have encountered the waring like distance between
two atoms is less than 0.5 angstrom. So from my point of view the system
has to be arranged in such a manner that the distance between two atoms be
greater than 0.5 angstrom.

Mitanshu Vahiya

On Mon, 25 Sept 2023 at 12:44, Moon Yue <yuegrit at gmail.com> wrote:

> hello, everyone.
> I'm confused with the question of supercell size.
> As you know, supercell of small size will make the result incorrect in
> CP2K.
> So how to decide the "smallest size" ?
> Is there any judgment criteria?
>
> Yue Qiang
>
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