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Calculating zero-field splitting within VASP

Posted: Mon Apr 02, 2012 9:15 pm
by ltrgordon
The subject line kind of says it all; I'm looking for a way to calculate zero-field splitting of paramagnetic defect states within VASP.

Is this functionality included in VASP, or are there any external programs which can be used to do this?

Thanks in advance,

Luke

Calculating zero-field splitting within VASP

Posted: Tue Apr 03, 2012 12:11 pm
by admin
I am not sure whether I understand your question correctly, but I assume that the you will find the answer by analyzing the level splittings using the PROCAR file (which gives the local partial character of each of the KS-states explicitely).
PROCAR is written if LORBIT is set to 11 or 12.
a certain spin multiplicity can be enforced by setting NUPDOWN