[QE-users] Isolation using MT method

[Paolo Giannozzi]

On Tue, Jul 2, 2019 at 6:03 AM Arvin Kakekhani <arvink at sas.upenn.edu> wrote:

If one wants to perform an isolated molecule-in-box calculation using
> Martyna-Tuckerman method as implemented in QE 6.3, does it in practice
> matter where the molecule is located inside the box (e.g., center versus
> boundaries), or the results are independent of this?


results are independent (or at least, they should be)

Paolo


Also related to this question is there a rule of thumb for estimating the
> minimum cell size to accurately mimic the ideally isolated molecule, or one
> needs to run convergence tests for each specific system?
>
> Thanks in advance,
> Arvin Kakekhani
> Postdoc at the University of Pennsylvania
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-- 
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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