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

[Matthias Krack]

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 
> <javascript:>> 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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>>>>>
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>>>
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>
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