[CP2K:8666] bond energy and BSSE in cp2k

S Ling lingsa... at gmail.com
Wed Feb 8 13:46:53 UTC 2017


You're right. Apparently, my understanding was wrong and I mixed things up
when I was referring to the BSSE vs plane-wave basis sets; BSSE is absent
in plane wave codes.

The GPW method in CP2K uses mixed Gaussian/plane-wave basis sets as you
said, so there is always BSSE in the part of the calculation which is done
using localised Gaussian basis sets.


On 8 February 2017 at 13:26, David T <amazing... at gmail.com> wrote:

> Hi
> thanks for answering.
> Concerning about plane-wave I guess you are referring to the problem of
> pulay stress. It is a completely different problem.
> 1st of all, as you written it can appear on cases of volume optimisation,
> 2ndly it should not! appear if your cut-off was well converged and if you
> are optimising a ridiculous unit-cell or using bad functional like PW91 or
> neglecting vdW corrections in systems where it is required etc.. if it does
> something was not good in your starting choice of functional, cut-off, cell
> parameters etc..
> That said and coming back to the BSSE thanks for answering.
> So basically it is the same of normal LCAO code.
> I simply didn't know CP2K use local basis-set but I thought it was
> combining local GTO with plane-waves. So I will now study a bit better what
> the plane-wave are supposed to be/do.
> Best
> Davide
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