Spin orbit coupling energy

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ido · #1 Post by **ido** » Tue Aug 27, 2013 9:59 am

Hello,

Sorry for my following naive question...

1) If I do a spin-orbit coupling calculation, does the line:

energy without entropy= -64.80983412 energy(sigma->0) = -64.80998344

inculdes the spin-orbit coupling energy?

2) How can I get only the spin-orbit coupling energy of the system?

3) While doing a calculation with ISPIN=2 from scratch and then use ICHARG = 11 with LSORBIT = .TRUE. is equivalent to a self-consistent calculation with ISPIN = 1 and LSORBIT = .TRUE. from scratch?

THANKS FROM ADVANCED!!!

#2 Post by **admin** » Tue Sep 03, 2013 9:56 am

1) no, this includes the extrapolation of the electronic entropy term to T=0
2) I suppose by doing the -otherwise- identical calc with/without SOC.
3) if LSORBIT=.True. non-collinear magnetism is used, i.e. there are
4 spinors and ISPIN=2 is ignored.

ido · #3 Post by **ido** » Wed Sep 04, 2013 2:34 pm

THANKS!