[CP2K-user] Choosing cutoff for AIMD

[Ramanish Singh]

Hi,

I have a question regarding the plane wave CUTOFF in the MGRID section. I 
am doing NVT MD simulations with a liquid box.

For deciding the CUTOFF value do I need to run the MD simulations at 
different values of CUTOFF and then decide the appropriate CUTOFF based on 
evolution of energy with time for different CUTOFF values

OR

a single point energy of the system (RUN_TYPE ENERGY) is fine? (as given 
here: https://www.cp2k.org/howto:converging_cutoff )

Please also give any relevant references for the same if available.


Thanks,
Ramanish Singh

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