I was calculating the Band structure for HSE06 Functional using VASPKIT as has been described here. But some seniors of mine told me that this method is not reliable in order to calculate the Band Structure. According to them one needs to run PBE scf, copy WAVECAR $\rightarrow$ run HSE scf, copy WAVECAR, CHGCAR and generate KPOINTS $\rightarrow$ HSE Band Structure. Now according to this old answer I see that the main reason for doing HSE SCF is to create the KPOINTS file for hybrid calcualtion. Furthermore from this discussion on research gate I realized that CHGCAR can not be used in order to calculate the Bandstructure using ICHARG=11 for hybrid calculation.

So is the VASPKIT procedure good enough or do I need to follow the whole procedure including HSE SCF and creating KPOINTS from IBZKPT file? According to them VASPKIT is not at all reliable, but I found my experiments to be going along pretty well with literature($\Delta E_g < 0.1 eV$) and various other experienced groups have used VASPKIT for there post and pre processing.

  • $\begingroup$ Is the HSE scf with only a regular mesh (no zero-weighted k-point path between the high-symmetry points) the main difference? At first glance, it looks like it would be way more time consuming to converge the "HSE band structure calculation with a KPOINTS file containing both a regular mesh and the k-point path without a WAVECAR instead of doing "HSE scf" with only the regular mesh and using the WAVECAR for the "HSE band structure" with a regular mesh and zero-weighted k-path. $\endgroup$
    – CW Tan
    Dec 30, 2022 at 3:56


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