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

[Matthias Krack]

Hi Ian

CP2K has only a limited number of xc functionals directly implemented and 
relies for the remaining ones on the libxc, because it became too 
cumbersome at some point to implement all new functionals. So if you build 
CP2K with libxc then you may use

  &XC_FUNCTIONAL
   &LIBXC
    FUNCTIONAL XC_GGA_X_B88 XC_GGA_C_P86
   &END LIBXC
  &END XC_FUNCTIONAL

to access the BP functional with RKS *and* UKS via the libxc interface. You 
should find only small numerical differences for a RKS case between the 
CP2K and the libxc implementation due to difference in the implementation. 
Therefore I would use only the libxc implementation in order to obtain 
consistent results for your RKS and UKS cases.

Best regards

Matthias

On Friday, 21 October 2016 21:21:20 UTC+2, Ian Hamilton wrote:
>
> 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 <matth... at psi.ch 
> <javascript:>> 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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