spin orbit interaction

[zzhang]

Hello All,

Is it possible to do a calculation of a bulk structure with spin-orbit interaction with ATK?

Thanks,
Zhiyong

[zh]

The functionality is not implemented in the current version of ATK.  To include the spin-orbit coupling in ATK, the fully relativistic pseudoptential should be generated first. In addition, the spin-obit term should be included in the Kohn-Sham Hamiltonian of bulk system. The details for  implementing the spin-orbit couping in LCAO method could be found in this paper:
L. F-Seivane et al, J. Phys.: Cond.Matt. 18, 7999 (2006)

[zzhang]

Thanks! Does the non-collinear spin dependent calculations take into spin-orbit effects? If not are there any plans to implement it in the future?

Zhiyong

[Anders Blom]

There are plans to include non-collinear spin, although it's not certain exactly when. This is, afaIk, unrelated to the spin-orbit coupling, however.