[CP2K:4585] IR of H2O molecule

JianJun Yang 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.

Regards,
Jianjun

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.
>
> Flo
>
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