[CP2K:4585] IR of H2O molecule
jjyan... at gmail.com
Tue Aug 27 22:26:33 CEST 2013
Dear Ari & Florian,
Thank you very much for the comments.
Yes, the molecule is rotating as well. When I made EPS_SCF tighter to 1E-7
I did make the EPS_DEFAULT tighter to 1E-11.
I will try your suggestions and will let you know the effect later.
On Tuesday, 27 August 2013 05:08:24 UTC-6, Florian Schiffmann wrote:
> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user