[CP2K:4585] IR of H2O molecule

Florian Schiffmann flosch... at gmail.com
Tue Aug 27 13:08:24 CEST 2013


Dear Jianjun,

what Ari says is correct. About the cutoff, a reasonable value is mainly 
determined by the PP for the elements. If I have seen correctly you are 
using BLYP. These PP might require even higher values to get PW 
convergence. Simply run several singlepoint calculations with various 
cutoffs and see when the energy doesn't change anymore.

Flo
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