[QE-users] spin constant

[BARRETEAU Cyrille]

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

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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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De : users [users-bounces at lists.quantum-espresso.org] de la part de taoufik espresso [tawf.espresso at gmail.com]
Envoyé : lundi 22 février 2021 12:31
À : users at lists.quantum-espresso.org
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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