What is the correct procedure for DOS calculation in VASP using HSE06 functional including SOC?

17 April 2023 0 3K Report

I wish to calculate DOS in VASP using HSE06 including SOC. The objective is to obtain an accurate DOS plot, and vasprun.xml file to feed it into BoltzTrap2 to calculate transport properties.

I have calculated the same using the input files attached below, but the transport properties, particularly Seebeck coefficient Vs. Chemical potential plot has a lot of noise. In my calculation, I have used WAVECAR from PBE based scf calculation. Please suggest me the method to obtain an accurate DOS and thus vasprun.xml file, to generate accurate transport properties.

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