[CP2K:5301] problem with NEB calculation

Florian Schiffmann flosch... at gmail.com
Fri May 9 14:06:04 UTC 2014

What is reasonable for a cutoff depends on the methods and what you intend to do. If you use smoothing you might get away with S.th. like 400 but that affects the total energy. Not using smoothing requires higher cutoff.600-800 would be reasonable for your system with PBE. I usually don't use the smoothing option and go with the higher cutoffs as from a given system size on the cost of the fft's become negligible compared to the linear algebra part.


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