<div dir="ltr"><div dir="ltr">Dear Prof. P Blaha and F. Tran<br><div><br></div><div>if I understand correctly, for the different parts of the susceptibility, I can use the induced field of each part and I can use the equation 5.1 of the userguide<br></div><div>Is this correct?</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le lun. 13 mai 2019 à 22:41, karima Physique <<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.com</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Thank you prof. F. Tran for your reply<br><div><br></div><div>This document is very important which explains the method to calculate the internal field (orbital and dipolar) but I just want to know how to get the orbital susceptibility once the hyperfine field is known for spin polarized case</div><div><br></div><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le lun. 13 mai 2019 à 22:22, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Some guidance here:<br>
<a href="https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf" rel="noreferrer" target="_blank">https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf</a><br>
<br>
<br>
On Monday 2019-05-13 22:19, karima Physique wrote:<br>
<br>
>Date: Mon, 13 May 2019 22:19:28<br>
>From: karima Physique <<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] orbital part of magnetic susceptibility<br>
><br>
>Dear Prof. P. BLAHA<br>
>Thank you very much for your reply<br>
><br>
>I want to know why I have to calculate the internal field.<br>
> will the orbital susceptibility obtained by a nmr calculation not be well estimated in the magnetic case? <br>
>what is the method used to estimate it in the case where the value of the internal field is known?<br>
><br>
>Thank you very much<br>
><br>
>Le lun. 13 mai 2019 à 07:34, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> a écrit :<br>
> In a spin-polarized case, you have an internal magnetic moment (field).<br>
> This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced<br>
> field due to an external magnetic field (ppm or %, i.e. 0.1 T for an<br>
> external field of 10 T).<br>
><br>
> To calculate the internal magnetic field, you look at the spin contact<br>
> term (:HFF in scf) and include spin-orbit coupling and use lapwdm to<br>
> calculate orbital and dipolar fields (check out lecture notes on<br>
> hyperfine fields in our workshop notes).<br>
><br>
><br>
> Am 11.05.2019 um 18:15 schrieb karima Physique:<br>
> > Dear Prof. P. Blaha and Wien2k users;<br>
> ><br>
> > 1) how to calculate the orbital part of susceptibility for spinpolarized<br>
> > case using<br>
> > x nmr lapw -mode in1<br>
> > do I have to run spin-up after I calculate the spin-dn and after do the<br>
> > sum.?<br>
> > 2) the found value , does it contain the part of Langevin orbital<br>
> > susceptibility ?<br>
> ><br>
> > Thank you in advance<br>
> ><br>
> > _______________________________________________<br>
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> ><br>
><br>
> --<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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