[CP2K:4585] IR of H2O molecule
flosch... at gmail.com
Tue Aug 27 13:08:24 CEST 2013
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.
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