Calculation of EPR hyperfine coupling tensors

[ma455...@gmail.com]

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. 

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:

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

[Ric V]

Hi  Hongyang,

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

Thanks&Regards,

Ricardo

[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

[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

[ma455...@gmail.com]

Hi Ricardo,

I don't know this either.

Best,

Hongyang