SOC+ spin resolved band structure

[subrata]

Dear Developers,
I recently encountered a paper

https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01602

where they show spin-resolved band structure with SOC

Please see Fig.1(c) of their paper.

My question is how it is possible to do a spin-resolved band structure with SOC, i.e., up and down splitting, when we are doing non-collinear calculations?

They have used VASP, but do not find any recipe for doing this.
Could you please help me?

Thanks
Subrata

[alexey.tal]

Dear Subrata,

There are several ways one can make a fatband plot with spin projection using VASP.

The most straightforward way would be to plot the band structure with projection along z-axis (for example) using py4vasp by running:

Code: Select all

import py4vasp
mycalc = py4vasp.Calculation.from_path( "./")
mycalc.band.plot("z")

However, as of now, the version of py4vasp that supports this feature has not being released yet, but it is merged into the master version of py4vasp on the github repo. So the main inconvenience of this approach is that at the moment one would need to install this unreleased version of py4vasp.

The second option is to use Wannier90 as explained here:

• https://wannier90.readthedocs.io/en/lat ... torial_17/
• https://chengcheng-xiao.github.io/post/ ... .html#vasp

The third option would be to use some other tools that essentially read the data from PROCAR and makes a plot:

• https://github.com/QijingZheng/pyband
• https://github.com/romerogroup/pyprocar
  These packages are neither developed by us nor do I have any experience with them, so we cannot provide any support with that.

Best wishes,
Alexey