[CP2K-user] [CP2K:12360] R_CUTOFF set in D3 correction

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Oct 15 11:13:19 UTC 2019


In CP2K there is no enforcement of the minimum image convention
as you find it in some other classical MD codes. It is therefore
not necessary to have interaction ranges restricted to L/2.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "jt Yang" 
Sent by: cp... at googlegroups.com
Date: 10/15/2019 01:01PM
Subject: [CP2K:12360] R_CUTOFF set in D3 correction

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 


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