[CP2K:8666] bond energy and BSSE in cp2k

David T amazing... at gmail.com
Wed Feb 8 14:25:14 UTC 2017


On Wednesday, 8 February 2017 14:46:56 UTC+1, S Ling wrote:
> Hi
> 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.
> SL
> On 8 February 2017 at 13:26, David T <amazi... at gmail.com <javascript:>> 
> 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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