Calculation of EPR hyperfine coupling tensors

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ma455...@gmail.com

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Apr 14, 2021, 9:16:33 PM4/14/21
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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. 
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:
微信截图_20210415111301.png
I also tried using 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
Si_bulk.inp
Si_bulk.txt

Ric V

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Nov 23, 2021, 6:10:20 AM11/23/21
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Hi  Hongyang,

Also new to cp2k and have the same problem. Did you find a solution?

Thanks&Regards,
Ricardo

ma455...@gmail.com

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Nov 23, 2021, 6:14:34 AM11/23/21
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Hi Ricardo,

Yes, the solution is using all-electron basis sets instead of GTH pseudopotential, in combination with GAPW instead of GPW.

Best,
Hongyang

Ric V

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Nov 23, 2021, 6:25:45 AM11/23/21
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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

ma455...@gmail.com

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Nov 23, 2021, 6:31:08 AM11/23/21
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Hi Ricardo,

I don't know this either.

Best,
Hongyang

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