to get the orbital moments, you have to set:
ISPIN = 2
VOSKOWN = 1 (if PAW91)
LORBIT = 11
LORBMOM = .TRUE.
LSORBIT = .TRUE.
MAGMOM = (set of 3 numbers for each ion)
the orbital moment is written in OUTCAR
About Spin-orbital coupling calculation
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About Spin-orbital coupling calculation
Last edited by admin on Tue Nov 23, 2004 1:31 pm, edited 1 time in total.
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mperezjigato
About Spin-orbital coupling calculation
hi
regarding this question on how to get orbital magnetic moments, and a previous posting in which LASPH is mentioned (aspherical Exc in radial PAW), i would like to ask
"is the orbital moment computed by default, when spin-orbit is included, by the MSS Brooks´ orbital polarisation method?
otherwise i guess that LDA+U gives better orbital moments
thanks
manolo
regarding this question on how to get orbital magnetic moments, and a previous posting in which LASPH is mentioned (aspherical Exc in radial PAW), i would like to ask
"is the orbital moment computed by default, when spin-orbit is included, by the MSS Brooks´ orbital polarisation method?
otherwise i guess that LDA+U gives better orbital moments
thanks
manolo
Last edited by mperezjigato on Sat Dec 01, 2007 5:11 pm, edited 1 time in total.