[CP2K-user] High cutoff for Force Converage

Hedley Dong dmh19... at gmail.com
Tue Feb 16 02:43:26 UTC 2021


Hi everyone,
I am test energy and force converage with different cutoff, and the energy 
converged at a reasonable cutoff (~500 Ry). However I found the Force did 
not converge until I increased the cutoff to 800 Ry. I am not sure such a 
high cutoff is reasonable, or can I imporve the force converage with other 
parameters? I upload the input and output, please help!
Thank you!
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