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Posted: **Thu Feb 03, 2011 3:03 pm**

Hi,

I am interested in calculating some molecules including spin-orbit coupling. I am in particular interested in the Spin-Orbit-Coupling matrix elements which are plotted in the OUTCAR of VASP 5.2. In particular:

1) Which is the exact meaning of the matrix elements which are plotted in the OUTCAR file? Which is the order of the elements and their units?

2) Which is the meaning of E_soc? I assume the units are eV, is that right? Can this energy be related with the spin-orbit coupling constant as calculated by Blonski and Hafner in PRB 79, 224418 (2009)?

Thanks!

Posted: **Fri Feb 25, 2011 5:37 pm**

Hi

For your first question, there are should be 8 matrices. There are four spin matrices (up-up, up-dn, dn-up and dn-dn), each with a real and imaginary part.

The diagonal spin matrices (up-up and dn-dn) give rise to the spin magnetic moment while the non diagonal spin matrices (up-dn and dn-up) give rise to the orbital magnetic moment.

I can't answer your second question.

Boris