[CP2K-user] [CP2K:17748] Re: Cell size in GEO OPT for a cluster or molecule

[Matt Watkins]

You want to have all the electron density decaying to ~0 around the 
molecule before it repeats, normally requires about 5A of space beyond the 
atom position. You want the cell to be large enough that there are no major 
electrostatic interactions between images. 15A^3 is normally quite 
sufficient - bigger if your molecule is bigger.
You can also run non-periodically using psolver wavelet and periodic none n 
the poisson section and periodic none in you cell section.
Matt

On Saturday, 17 September 2022 at 07:53:41 UTC+1 nihar... at gmail.com wrote:

> Dear all,
> Greetings to all from Mumbai, India.
> What should be the cell size relative to cluster/molecule size 
> when GEO OPT is carried out using CP2K. Any thumb rule?
>
> Niharendu Choudhury
>
>
>

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