[CP2K-user] [CP2K:16293] Re: Calculation of EPR hyperfine coupling tensors

[Ric V]

Thank you!

By the way do you also know now what the diference is between Sca-Rel A_iso 
and Non-Rel A_iso.

Best regards

Ricardo
On Tuesday, November 23, 2021 at 11:14:34 AM UTC ma455... at gmail.com wrote:

> Hi Ricardo,
>
> Yes, the solution is using all-electron basis sets instead of GTH 
> pseudopotential, in combination with GAPW instead of GPW.
>
> Best,
> Hongyang
>
> 在2021年11月23日星期二 UTC+11 下午10:10:20<vieir... at gmail.com> 写道：
>
>> Hi  Hongyang,
>>
>> Also new to cp2k and have the same problem. Did you find a solution?
>>
>> Thanks&Regards,
>> Ricardo
>>
>> On Thursday, April 15, 2021 at 2:16:33 AM UTC+1 ma455... at gmail.com wrote:
>>
>>> Hi,
>>>
>>> I'm a beginner in cp2k. I'm currently trying to calculate the hyperfine 
>>> constant of Si:1P system using cp2k. But no matter what I did, the 
>>> isotropic hyperfine constant of the P atom is always zero, which should 
>>> clearly be wrong, because for this small supercell, it should be around 800 
>>> Mhz or higher. 
>>> [image: 微信截图_20210415111335.png]
>>>
>>> I suspect that the issue may be caused by the incorrect calculated spin 
>>> moment. I would expect a spin moment of 1 for P and 0 for Si, but the 
>>> results are different:
>>> [image: 微信截图_20210415111301.png]
>>> I also tried using RELAX_MULTIPLICITY 
>>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#list_RELAX_MULTIPLICITY>=0.01 
>>> but this does not improve the results.
>>> Could someone please provide me some suggestions? Thank you!
>>>
>>> By the way, I'm wondering what do Sca-Rel A_iso and Non-Rel A_iso mean, 
>>> respecitvely, in the hyperfine coupling tensor?
>>>
>>> Thanks&Regards,
>>> Hongyang
>>>
>>

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