total spin (J-resolved) projected band structure with SOC

[paulfons]

I have been asked by a colleague if it is possible to calculated the spin-projected band structure (with SOC) for a material he is studying. He referenced a paper (Boschini et al. Sci. Reports 2015 - open access: https://www.nature.com/articles/srep15304). In this paper the authors show (Fig 4e) the band structure for Bi2Te3 with the j=1/2, 3/2 character of the band structure along the X-Gamma-L line. Is it possible to do something similar using Vasp? In particular, I would like to show the projected J character with SOC for a similar, but different material. The authors used a KKR Green's function code. I would like to use a plane wave code if possible. Thanks for any advice you can offer.

[manuel_engel1]

Hi,

Unfortunately, VASP does currently not support projections with respect to the total angular momentum, J. For spin-orbit coupling (or generally non-collinear calculations), VASP writes additional information to the PROCAR file. These correspond to projected magnetizations in different spatial directions. Details can be found on the corresponding VASP wiki page. I'm afraid that these capabilities are not exactly what you are looking for, however.