Dear Toufik The derivation you refer to is specific to the semi-empirical approach used by DFTB and does not really make sense in the context of QE.
I guess these spin constant coupling "parameters" have been determined for each atom in DFTB and are then used to model magnetic materials. good luck Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: [email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : users [[email protected]] de la part de taoufik espresso [[email protected]] Envoyé : lundi 22 février 2021 12:31 À : [email protected] Objet : [QE-users] spin constant Dear all, Sorry for posting again I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from Phys.Chem.Chem.Phys., 2001,3, 5109. Wll'=1/2(Elup/nl'up - Eldown/nl'down) Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number My question is how to calculate the KS-eigenvalues for every orbital (s p d) and their occupation numbers? Thank you Toufik
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