[QE-users] "molecule in a box" - dependence of results on position?

[Paolo Giannozzi]

On Fri, Apr 12, 2019 at 5:38 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

>
> when putting a molecule in a "vacuum box", why does the absolute position
> of the molecule influence the outcome of some calculations?
>

why are you saying that? which calculations are affected and how?

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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