[DFTB-Plus-User] spin constant
toufik esssakhri
tousak at hotmail.fr
Mon Jan 25 10:46:55 CET 2021
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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