error in bond dissociation energy of gas phase molecule

Jun chen... at gmail.com
Thu Apr 7 16:34:11 CEST 2011


Yes. The independent check on pseudos will be rather helpful.
Thanks a lot.
Jun

On Apr 7, 3:26 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> No worries Jun -
> My question was related to the fact that we observed in same cases a numerical instability with the implementation of BLYP in CP2K.
> This does not look like your case though..
> This is good because it should be something systematic (if it depends on the pseudo). I mean other codes (like CPMD or PWSCF (using the same pseudos)) should give a similar
> result like cp2k.
>
> If I have time later on today, I will compute a similar quantity with one of the two codes above and report the energetics: similar results with independent implementations should provide a better understanding of the issue you are observing.
>
> Teo
>



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