[CP2K-user] [CP2K:16214] Re: Hyperfine Coupling Tensor

[ma455...@gmail.com]

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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