[DFTB-Plus-User] spin constant

[toufik esssakhri]

any hints please
Thank you

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de toufik esssakhri <tousak at hotmail.fr>
Envoyé : lundi 25 janvier 2021 10:46
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Objet : [DFTB-Plus-User] spin constant


Dear all,


Could you, please, provide the spin constants of Ti atom (Wss Wsp Wsd Wps Wpp Wpd Wds Wdp Wdd)?

I know that I should use ab initio atomic code to calculate these parameters. I used Quantum Espresso code, but I failed to reproduce the spin constants for some elements.

Best regards,
Toufik

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