CP2K cutoff value
Babgen Manookian
manoo... at gmail.com
Mon Mar 13 14:57:41 UTC 2017
Hello,
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.
Thanks,
Bobby
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