[CP2K-user] Choosing cutoff for AIMD

Ramanish Singh sing... at umn.edu
Tue Dec 3 21:42:03 UTC 2019


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


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.

Ramanish Singh

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