[CP2K:8663] bond energy and BSSE in cp2k

David T 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 
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.



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170208/37058c0c/attachment.htm>

More information about the CP2K-user mailing list