the size of supercelll

[Moon Yue]

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

[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

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