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
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ltrgordon
Calculating zero-field splitting within VASP
Last edited by ltrgordon on Mon Apr 02, 2012 9:15 pm, edited 1 time in total.
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Calculating zero-field splitting within VASP
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
PROCAR is written if LORBIT is set to 11 or 12.
a certain spin multiplicity can be enforced by setting NUPDOWN
Last edited by admin on Tue Apr 03, 2012 12:11 pm, edited 1 time in total.