Hi Carlos, <div><br></div><div>No worries. The keyword you should use is <a href="https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/HYPERFINE_COUPLING_TENSOR.html">HYPERFINE_COUPLING_TENSOR</a>. More specifically:</div><div><div><br></div><div>&PRINT                        </div><div>      &HYPERFINE_COUPLING_TENSOR</div><div>      &END HYPERFINE_COUPLING_TENSOR</div></div><div>&END PRINT</div><div><br></div><div>Cheers,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年11月12日星期五 UTC+11 上午5:47:25<Carlos Bornes> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear 

Hongyang<div><br></div><div>Sorry for not being helpful in answering your question but I was wondering what did you add to the input file to get the Hyperfine Coupling Tensor. Can you please share that here?</div><div><br></div><div>Thanks</div><div>Carlos<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">A terça-feira, 25 de maio de 2021 à(s) 06:53:25 UTC+1, <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> escreveu:<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>When calculating the hyperfine coupling tensor, the results contain two types of isotropic hyperfine constants, namely Sca-Rel A_iso and Non-Rel A_iso. I'm wondering what are the differences between these two types of hyperfine constants and which one do we normally use?</div><div>======================================================================</div><div><img alt="Xnip2021-05-25_15-51-20.jpg" width="534px" height="106px" src="https://groups.google.com/group/cp2k/attach/2adcfe1df7d0d/Xnip2021-05-25_15-51-20.jpg?part=0.1&view=1"></div><div>======================================================================<br></div><div><br></div><div>Regards,</div><div>Hongyang</div></blockquote></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/8cefdeb7-262f-46df-8184-8edd0cf23e11n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8cefdeb7-262f-46df-8184-8edd0cf23e11n%40googlegroups.com</a>.<br />