[CP2K:8318] Re: Extending BP functional to gold

[Ian Hamilton]

Dear Matthias,

I have attached the xyz file which I copied directly from my directory. I
can`t see anything wrong with it (and I am able to visualize it using
various software).

I will try some other cluster sizes.

Best,
Ian

On Sun, Oct 30, 2016 at 2:43 AM, Matthias Krack <matthia... at psi.ch>
wrote:

> Dear Ian
>
> there seems to be most likely a problem in the xyz file. Unfortunately,
> you did not supply that file with your request. I suggest to check that
> file, especially the Au labels.
> Independently from that issue, I would recommend to lower the EPS_DEFAULT
> value from 1.0E-10 to 1.0E-12.
>
> Best
>
> Matthias
>
> On Sunday, 30 October 2016 02:35:38 UTC+2, Ian Hamilton wrote:
>>
>> 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 <matth... 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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