[CP2K:8320] Re: Extending BP functional to gold

[Ian Hamilton]

Dear Matthias,

Thank you very much. I`m sorry to have bothered you about something so
trivial.

Best,
Ian

On Sun, Oct 30, 2016 at 10:17 AM, Matthias Krack <matthia... at psi.ch>
wrote:

> Dear Ian
>
> by contrast to other software, the CP2K xyz file parser expects an element
> symbol like Au and not the atomic number 79.
>
> Best regards
>
> Matthias
>
> On Sunday, 30 October 2016 12:35:42 UTC+1, Ian Hamilton wrote:
>>
>> 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 <matth... 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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