Dear Guilhem,

Yes, DL_POLY has a Fuchs correction in Ewald energy, please see the DL_POLY Manual, Eq. (2.223) and text below Eq. (2.226), page ca. 54.

Best,

Vlad



-----Original Message-----

From: DL_POLY Mailing List <[log in to unmask]> On Behalf Of Guilhem Dezanneau

Sent: 06 February 2020 11:39

To: [log in to unmask]

Subject: non neutral cell



Hello





We launched (NST, NVT, NVE) simulations with atomic vacancies inducing a non neutral supercell and we obtained the following comment line:



"warning - total system charge: 16.000000"



No problem specially with this comment.





The point is that the simulation seems to work more or less normally in spite of the non neutral supercell.



I was thus wondering wether there is an implicit jellium added when this non neutral charge occurs.





Many thanks in advance.







G. Dezanneau



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