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How to set box cutoff in truncated coulomb potential

Posted: Fri Jan 14, 2022 12:28 pm
by jasonhan0710
Dear All,

For a 2D system, how to set "cut box" values in truncated coulomb potential calculation? Should the "cut box" slightly smaller than the cell size in the non periodic direction or should it slightly smaller than the vacuum spacing size?

Best,
Jason

Re: How to set box cutoff in truncated coulomb potential

Posted: Fri Jan 14, 2022 1:54 pm
by Daniele Varsano
Dear Jason,
it should be slightly smaller than the cell size.
For your info we have developed an alternative and much more efficient method to treat 2D systems and it will be released soon, substituting the cutoff box treatment.

Best,
Daniele