[CP2K-user] R_CUTOFF set in D3 correction
jt Yang
jtyan... at gmail.com
Tue Oct 15 11:01:09 UTC 2019
Hi,
I'm a beginner in cp2k, and still working on some exercises,
in this exercises[1], the box is a cube little than 13^3 angs, and at the
same time, the R_CUTOFF of D3 is 16 angs, while to my experience in
classical MD, any range cutoffs should be little than half of the box, and
I see no further discussion about this var.
Is that make sense, or there are some reason in it?
one more question,
I've seen several study about AIMD, and usually their box lengths are
little than 15 angs,
one reason I can understand is the cost of time, but if it's bad for
considering interaction between molecules,which can reach above 12 angs,
(and in some very high precision task, like spectra) ?
Thanks for any kindly help
[1]:https://www.cp2k.org/exercises:2015_pitt:aimd
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