Hi 

Hongyang,<div><br></div><div>Also new to cp2k and have the same problem. Did you find a solution?</div><div><br></div><div><div>Thanks&Regards,</div><div>Ricardo</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 15, 2021 at 2:16:33 AM UTC+1 ma455...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<div><br></div><div>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. </div><div><img alt="微信截图_20210415111335.png" width="534px" height="161px" src="https://groups.google.com/group/cp2k/attach/5aa486a6c180/%E5%BE%AE%E4%BF%A1%E6%88%AA%E5%9B%BE_20210415111335.png?part=0.4&view=1"><br></div><div><br></div><div>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:</div><div><img alt="微信截图_20210415111301.png" width="534px" height="214px" src="https://groups.google.com/group/cp2k/attach/5aa486a6c180/%E5%BE%AE%E4%BF%A1%E6%88%AA%E5%9B%BE_20210415111301.png?part=0.1&view=1"><br></div><div>I also tried using <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#list_RELAX_MULTIPLICITY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html%23list_RELAX_MULTIPLICITY&source=gmail&ust=1637752138190000&usg=AFQjCNE5Pf6OX_8xvGC6pgfhnp3-8PDYSg">RELAX_MULTIPLICITY</a>=0.01 but this does not improve the results.</div><div>Could someone please provide me some suggestions? Thank you!</div><div><br></div><div>By the way, I'm wondering what do Sca-Rel A_iso and Non-Rel A_iso mean, respecitvely, in the hyperfine coupling tensor?</div><div><br></div><div>Thanks&Regards,</div><div>Hongyang</div></blockquote></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f765a04b-2f7f-4524-8ec4-b43cf098fb8fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f765a04b-2f7f-4524-8ec4-b43cf098fb8fn%40googlegroups.com</a>.<br />