[CP2K-user] [CP2K:19445] Re: Hyperfine Coupling Tensor

[Lukas C]

Hi! This question has been asked long ago but let me provide an answer as I 
was also struggeling with this.

[image: Screenshot from 2023-10-29 22-06-50.png]
So basically, ScaRel is based on a relativistic calculation. As you might 
have found for yourself: The difference is often negligible.

As found in:
https://biblio.ugent.be/publication/517341

Best,
Lukas


ma455... at gmail.com schrieb am Freitag, 12. November 2021 um 07:53:04 UTC+9:

> Hi Carlos, 
>
> No worries. The keyword you should use is HYPERFINE_COUPLING_TENSOR 
> <https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/HYPERFINE_COUPLING_TENSOR.html>. 
> More specifically:
>
> &PRINT                        
>       &HYPERFINE_COUPLING_TENSOR
>       &END HYPERFINE_COUPLING_TENSOR
> &END PRINT
>
> Cheers,
> Hongyang
>
> 在2021年11月12日星期五 UTC+11 上午5:47:25<Carlos Bornes> 写道：
>
>> Dear  Hongyang
>>
>> Sorry for not being helpful in answering your question but I was 
>> wondering what did you add to the input file to get the Hyperfine Coupling 
>> Tensor. Can you please share that here?
>>
>> Thanks
>> Carlos
>>
>> A terça-feira, 25 de maio de 2021 à(s) 06:53:25 UTC+1, ma455... at gmail.com 
>> escreveu:
>>
>>> Hi,
>>>
>>> When calculating the hyperfine coupling tensor, the results contain two 
>>> types of isotropic hyperfine constants, namely Sca-Rel A_iso and Non-Rel 
>>> A_iso. I'm wondering what are the differences between these two types of 
>>> hyperfine constants and which one do we normally use?
>>> ======================================================================
>>> [image: Xnip2021-05-25_15-51-20.jpg]
>>> ======================================================================
>>>
>>> Regards,
>>> Hongyang
>>>
>>

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