[Wien] Spin moment when spin orbit coupling is considered

Madhav Ghimire ghimire.mpg at gmail.com
Fri Nov 20 14:07:43 CET 2015


Dear all,
     I have been working on 5d systems . Since the atoms bears strong
spin-orbit coupling, I performed the DFT calculations considering SOC
effects.

I assume that when I use grep :MM case.scf (from the above calculations),
the net (spin+orbital) moment of the compound is obtained.
In order to get the spin moment, using grep :ORB case.scf I obtain the
orbital moment and then subtract it from the net moment.

Can someone confirm if my assumption is correct or we have another way to
obtain the spin moment when SOC is considered.

Thank you in advance

Best regards,
Madhav Ghimire
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