[CP2K-user] [CP2K:16295] Re: Calculation of EPR hyperfine coupling tensors

ma455...@gmail.com ma455173220 at gmail.com
Tue Nov 23 11:31:08 UTC 2021

Hi Ricardo,

I don't know this either.


在2021年11月23日星期二 UTC+11 下午10:25:45<vieir... at gmail.com> 写道:

> 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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