[QE-users] spin constant

[taoufik espresso]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210222/1f332b5c/attachment.html>