[CP2K-user] [CP2K:16290] Re: Calculation of EPR hyperfine coupling tensors

[Ric V]

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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