CP2K cutoff value

Babgen Manookian manoo... at gmail.com
Mon Mar 13 14:57:41 UTC 2017


I am a new user of CP2K and have a question regarding the cutoff used in 
the calculations. For a small isolated system (e.g. acetone), I found that 
the cutoff required for an energy calculation is around 250Ry. My question 
is, how come CP2K requires such high cutoff values when compared to other 
MD programs such as VASP? A calculation on this same system on VASP 
requires only a 70Ry plane wave cutoff.

Any input will be much appreciated.

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