Hi,
I'm working on Bi2Se3. Because of the structural symmetry, I think the top and bottom layers should show identical band structures.
When I performed the projection(layer by layer) without SOC using PyProcar , the projected bands for the top and bottom layers look similar, as expected. And also matches well with partial charge calculation results.
However, when I include SOC, the band projection of the top and bottom layers are completely inconsistent. I have tried several versions, but the results were the same.
Could you please suggest how to correctly handle SOC projections by PyProcar?
Thanks a lot for your helps!
Hi,
I'm working on Bi2Se3. Because of the structural symmetry, I think the top and bottom layers should show identical band structures.
When I performed the projection(layer by layer) without SOC using PyProcar , the projected bands for the top and bottom layers look similar, as expected. And also matches well with partial charge calculation results.
However, when I include SOC, the band projection of the top and bottom layers are completely inconsistent. I have tried several versions, but the results were the same.
Could you please suggest how to correctly handle SOC projections by PyProcar?
Thanks a lot for your helps!