[CP2K-user] [CP2K:16292] Re: Calculation of EPR hyperfine coupling tensors

[ma455...@gmail.com]

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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