[QE-users] Environ module and perodic boundary condition
giuseppe.mattioli at ism.cnr.it
Tue Jan 15 10:39:35 CET 2019
Please remember always to print your affiliation in your posts to the forum!
Impossible to say if we can't see your setup... In principle, there is
nothing wrong in performing PBC calculations embedded in implicit
water with a dft-d3 correction.
Mohamed Safy <msafy505 at gmail.com> ha scritto:
> Dear QE users
> Hope my email finds you well.
> I used Environ module (water) and grime-d3 correction in my calculations in
> PBC. Does my calculations have any proplems or need any other keywords?
> Thanks in advance
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