Hybrid band structure calculation with Seekpath in AiiDA-VASP

Hello everyone,

Recently, I’ve been trying to do hybrid band structure calculations with AiiDA-VASP and Seekpath. I’m curious about the correct procedure for conducting these calculations with AiiDA.

According to the VASP wiki, the initial step involves performing a normal SCF calculation to attain the converged wavefunctions of the structure and the explicit list of irreducible k points from the regular k mesh. The latter can be transferred from the [IBZKPT] file of a previous run to the new [KPOINTS] file. Subsequently, you concatenate to the KPOINTS file the k points along a high-symmetry path using the explicit list, which includes zero-weighted k points.

I’m wondering if there’s an automatic way to do this with SeekPath or another method inside AiiDA. Otherwise, I think I might need to manipulate files in the submission script using builder.metadata.options.prepend_text to modify the KPOINTS just before submitting the VASP binary.

Thanks in advance!
Kind regards,
Thiago