[CP2K-user] how to choose the size of the cell correctly?

Adams ke gaoisp... at gmail.com
Sun Jan 31 17:02:49 UTC 2021

   I am new to CP2K, but you are applying periodic boundary condition, so 2 
angstroms is too short for PBC, 
~ 5 angstroms is a good choice.

On Sunday, January 31, 2021 at 6:44:03 AM UTC+8 mal... at gmail.com wrote:

> Hello everyone!
>  I'm trying to calculate homo lumo gap of single walled carbon nanotubes, 
> for the &SUBSYS &CELL I'm choosing the ABC as following: add 2 angstroms to 
> the longest distance in each dimension. Am I doing everything right?
> I attached my input file and the structure of the CNT (9,0) which i'm 
> studying now.
> best regards,
> Malin 
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