Hi! This question has been asked long ago but let me provide an answer as I was also struggeling with this.<br /><br /><div><img alt="Screenshot from 2023-10-29 22-06-50.png" width="606px" height="420px" src="cid:7cc96ef1-30fc-444e-b424-6bcb63146414" /></div><div>So basically, ScaRel is based on a relativistic calculation. As you might have found for yourself: The difference is often negligible.<br /></div><div><br /></div><div>As found in:<br />https://biblio.ugent.be/publication/517341</div><div><br /></div><div>Best,<br />Lukas<br /></div><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">ma455...@gmail.com schrieb am Freitag, 12. November 2021 um 07:53:04 UTC+9:<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 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/index.html%23CP2K_INPUT/FORCE_EVAL/DFT/PRINT/HYPERFINE_COUPLING_TENSOR.html&source=gmail&ust=1698671122104000&usg=AOvVaw2zon-GuvEXXNt01bX3hojx">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 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></blockquote></div>

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