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 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)?
2) Which is the exact meaning of the matrix elements which are plotted in the OUTCAR file? Which are the order of the elements and their units?
Thanks!
Spin-Orbit-Coupling matrix elements
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popov74
Spin-Orbit-Coupling matrix elements
Last edited by popov74 on Mon Jan 31, 2011 5:25 pm, edited 1 time in total.
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support_vasp
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Re: Spin-Orbit-Coupling matrix elements
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