[CP2K:8279] Re: Extending BP functional to gold

[Ian Hamilton]

Dear Matthias,

Thanks very much for this. I had no trouble running a job with an even
number of gold atoms
but when I tried to run a job with an odd number I got the error message
pasted below. Would it be possible to
implement the BP functional for this multiplicity 2 case?

Best regards,
Ian

[image: Inline image 1]

On Fri, Oct 21, 2016 at 1:07 PM, Matthias Krack <matthia... at psi.ch>
wrote:

> Hi
>
> the BP functional corresponds indeed to the BP86 functional.
> I have created and committed an Au GTH-BP-q11 PP.
> Please check and report if it is working.
>
> Best regards
>
> Matthias
>
>
>
> On Thursday, 20 October 2016 19:49:25 UTC+2, Ian Hamilton wrote:
>>
>> First of all, does the BP functional use the correlation functional from
>> Perdew's 1986 paper (i.e. is it identical to the BP86 functional)?
>> This functional is currently available for lighter elements but not for
>> gold. What are the prospects for extending it to gold?
>>
>> I have been doing CP2K calculations for gold using the DZVP-MOLOPT-SR-GTH
>> basis set and the GTH-PBE-q11 potential.
>> For comparison, I would like to be able to use the
>> corresponding GTH-BP86-q11 potential.
>>
>> Thanks!
>>
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