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SOC+ spin resolved band structure
Posted: Thu Sep 25, 2025 12:25 pm
by 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
Re: SOC+ spin resolved band structure
Posted: Fri Sep 26, 2025 6:51 pm
by 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:
The third option would be to use some other tools that essentially read the data from PROCAR and makes a plot:
Best wishes,
Alexey