[DFTB-Plus-User] spin constants coupling Ti

[toufik esssakhri]

Dear all,

I need to introduce the spin constant coupling for the magnetic atom to perform spin polarized calculations. However I did not find
the Ti spin constants (Wss, Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd) anywhere. I wonder If you know where I can find such
parameters.

Otherwise, I found a paper (Phys. Chem. Chem. Phys., 2001,3, 5109) that shows the equation used for calculations (eq. 2.7).
But I still need to figure out how to calculate the occupation numbers and the Kohn-Sham eigenvalues using QE for example.

Thank you in advance
Toufik

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