[CP2K:8663] bond energy and BSSE in cp2k
amazing... at gmail.com
Wed Feb 8 13:26:11 UTC 2017
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
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.
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