[CP2K:8282] Re: Extending BP functional to gold

[Ian Hamilton]

Dear Matthias,

Please let me know if I should post this problem on the google groups page
rather than emailing you directly.

I am able to run cp2k jobs for Au3 and Au7 but when I try to run a job for
Au21 I get the error message:
Unknown element for KIND <79>. This problem can be fixed     *
 *  \___/  specifying properly elements in PDB or specifying a KIND section
or *
 *    |                getting in touch with one of  the developers!

As one of the developers, can you help with this? I have attached the .cp2k
file.

Thanks,
Ian

On Sat, Oct 22, 2016 at 1:38 AM, Matthias Krack <matthia... at psi.ch>
wrote:

> 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>
>> 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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