[QE-users] spin constant

[Stefano Baroni]

Sorry for giving the same reply. If you had taken the time to try to write down what you are requesting, as I suggested, you would have noticed that Eq. (2.7) of the cited reference refers to atomic parameters, which can be computed using any atomic codes. This has little to do with Quantum ESPRESSO (or with any plane-wave code, for that matter), other than for the fact that one such code is actually distributed with QE. If you want to get any specific answer, please ask specific questions referring to the use of a specific code. SB

> On 22 Feb 2021, at 12:31, taoufik espresso <tawf.espresso at gmail.com> wrote:
> 
> 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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