Dear Prof. P Blaha and F. Tran 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 Is this correct?
Le lun. 13 mai 2019 à 22:41, karima Physique <physique.kar...@gmail.com> a écrit : > Thank you prof. F. Tran for your reply > > 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 > > > > > Le lun. 13 mai 2019 à 22:22, <t...@theochem.tuwien.ac.at> a écrit : > >> Some guidance here: >> >> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf >> >> >> On Monday 2019-05-13 22:19, karima Physique wrote: >> >> >Date: Mon, 13 May 2019 22:19:28 >> >From: karima Physique <physique.kar...@gmail.com> >> >Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> >Subject: Re: [Wien] orbital part of magnetic susceptibility >> > >> >Dear Prof. P. BLAHA >> >Thank you very much for your reply >> > >> >I want to know why I have to calculate the internal field. >> > will the orbital susceptibility obtained by a nmr calculation not be >> well estimated in the magnetic case? >> >what is the method used to estimate it in the case where the value of >> the internal field is known? >> > >> >Thank you very much >> > >> >Le lun. 13 mai 2019 à 07:34, Peter Blaha <pbl...@theochem.tuwien.ac.at> >> a écrit : >> > In a spin-polarized case, you have an internal magnetic moment >> (field). >> > This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced >> > field due to an external magnetic field (ppm or %, i.e. 0.1 T for >> an >> > external field of 10 T). >> > >> > To calculate the internal magnetic field, you look at the spin >> contact >> > term (:HFF in scf) and include spin-orbit coupling and use lapwdm >> to >> > calculate orbital and dipolar fields (check out lecture notes on >> > hyperfine fields in our workshop notes). >> > >> > >> > Am 11.05.2019 um 18:15 schrieb karima Physique: >> > > Dear Prof. P. Blaha and Wien2k users; >> > > >> > > 1) how to calculate the orbital part of susceptibility for >> spinpolarized >> > > case using >> > > x nmr lapw -mode in1 >> > > do I have to run spin-up after I calculate the spin-dn and after >> do the >> > > sum.? >> > > 2) the found value , does it contain the part of Langevin orbital >> > > susceptibility ? >> > > >> > > Thank you in advance >> > > >> > > _______________________________________________ >> > > Wien mailing list >> > > Wien@zeus.theochem.tuwien.ac.at >> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > >> > >> > -- >> > >> -------------------------------------------------------------------------- >> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> > WWW: >> > >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > >> > >> >_______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >
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