LzSz only spin-orbit coupling in collinear spin calculation?|
- Date: 2019/11/27 14:41
- Name: Asako Terasawa
I was wondering if OpenMX can treat spin-orbit coupling in collinear DFT calculation.
As I understand from the manual the option of spin-orbit coupling is only valid when non-collinear DFT is on.
It may be possible to, however, include the term of LzSz term into collinear Hamiltonian, because there is no transfer integral between up and down spins when we neglect x and y components.
So I would like to suggest that LzSz term will be included in collinear DFT calculation of OpenMX in near future, because I want to treat 4f state with s-o coupling with collinear treatment.
Otherwise, please let us know other options if available.