Dear VASP users
We have a question about the spin-orbit interaction.
In VASP, how the spin-orbit interaction is taken into consideration ?
(i.e. with a First variation method, or a Second variation method ) ?
The version of our VASP is 5.4.4.
Any help would be greatly appreciated.
Kind Regards
Tak
spin-orbit interaction
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tak10
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biswajit@ball
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Re: spin-orbit interaction
For spin-orbit coupling use LSORBIT = .TRUE. in INCAR file and perform noncollinear calculation.
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stesch
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Re: spin-orbit interaction
Dear Tak,
have a look at:
Soner Steiner, Sergii Khmelevskyi, Martijn Marsmann, and Georg Kresse, Phys. Rev. B 93, 224425 (2016).
Apparently, VASP uses an effective, two-component, regular Hamiltonian (a transformation of the Kohn-Sham-
Dirac Hamiltonian, which includes SOC to zeroth order in the expansion). SOC is considered inside the PAW spheres only.
I also recommend:
E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597–4610 (1993).
Best regards!
have a look at:
Soner Steiner, Sergii Khmelevskyi, Martijn Marsmann, and Georg Kresse, Phys. Rev. B 93, 224425 (2016).
Apparently, VASP uses an effective, two-component, regular Hamiltonian (a transformation of the Kohn-Sham-
Dirac Hamiltonian, which includes SOC to zeroth order in the expansion). SOC is considered inside the PAW spheres only.
I also recommend:
E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597–4610 (1993).
Best regards!