[CP2K-user] [CP2K:17370] how to choose cell size when doing CP2K calculaton?

alh chin alhchin at gmail.com
Mon Jul 25 08:51:51 UTC 2022

Dear all, 

I am new to CP2K. want to use CP2K to do some MD simulations. I have heard 
that for CP2K if the cell is too small the may be issues with the basis 
functions. I did not get too much info from the official manual or CP2K 
papers. I want to know, 

(1) if my system is liquid, I have PBC in 1, 2, or 3 direction(s), what 
would be the smallest OK size of the cell?

(2) if my system is crystallic, or metallic, and I have PBC in 1, 2, or 3 
directions(s), what would be the smallest yet OK size of the cell? ( I know 
this would depend on lots of things, but any comment/suggestion would be 
helpful for a newbie).


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