[CP2K-user] R_CUTOFF set in D3 correction

jt Yang jtyan... at gmail.com
Tue Oct 15 11:01:09 UTC 2019

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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