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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