[CP2K-user] [CP2K:18217] CP2K exercise for converging the cutoff

Dragoon longdragoonae at gmail.com
Mon Dec 19 05:26:37 UTC 2022

Hi all,

As I'm still struggling with converging the plane wave cutoff, I tried this 
CP2K exercise for converging the cutoff for a water system (the link 
is https://www.cp2k.org/events:2018_summer_school:converging_cutoff ). This 
system has 32 H2O, using PBE functional (no XC smoothing) and MOLOPT-SR 
basis. REL_CUTOFF is 60 Ry.

I ran this exercise, and extended the cutoff to 2000Ry, yet I'm not sure at 
which cutoff either the energy or force is converged. I attached the result 
below. [image: Screenshot from 2022-12-19 00-01-47.png]
I do notice that the most coarse grid (#4) has the most grid levels 
starting from 800 Ry. I guess that means the cutoff is probably already too 
high, and that might be related to a slow convergence. Yet I'm not sure how 
to improve that, nor further explain this behavior for this simple system.
I really appreciate any explanations and helps.


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