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I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step

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I assume that your structure is fully relaxed.

  • (I) Self-consistent field calculation at DFT-PBE level with spin-orbit coupling (SOC) to obtain the converged charge density.

    #SOC related tags:
     LSORBIT=.TRUE.
     SAXIS= 0 0 1
     ISYM=0
    
  • (II) Usual band calculation at DFT-PBE level with SOC by reading the converged charge density at step I. Note that the k-sampling assigned in KPOINTS can be found in OUTCAR and used in a subsequent step.)

grep "k-points in reciprocal lattice and weights" OUTCAR -A n (n is the total k points in your band path.)

  • (III) Self-consistent field calculation at HSE06 level with SOC by reading the converged charge density at step I.

    #HSE06 related tags:
     LHFCALC = .TRUE.
     HFSCREEN = 0.2
     ALGO = Damped
     TIME = 0.4
     PRECFOCK=F
    
  • (IV) Non-self-consistent field calculation at HSE06 level with SOC by reading the converged wave function at step III. ( One special point is we first need to move the IBZKPT at step III to the KPOINTS file and also add the k-points read from OUTCAR at step II to this KPOINTS file with zero weight.)

    #HSE06 related tags:
     LHFCALC = .TRUE.
     HFSCREEN = 0.2
     ALGO = Normal
     TIME = 0.4
     PRECFOCK=F
    
  • (V) Read the EIGENVALUE to plot bandstructure (You can make a comparison with the result of step II). Note that the EIGENVALUE from SCF IBZKPT at step III needs to be excluded. For this step, you may take a look at this post: How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?

  • Ref: https://www.vasp.at/wiki/index.php/Si_HSE_bandstructure

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  • $\begingroup$ Hum, I wouldn't describe step IV as non-self-consistent field (NSCF) calculation since the calculation is still done in a consistent fashion (orbitals, charge density, etc). However, on the note of NSCF calculation with hybrids, I think one could also do a "quick and dirty" run with both orbitals and charge density fixed (ICHARG=11; ALGO = None). From experience, this "one-shot" hybrid calculation could also yield fairly good results. Although the validity of this is to be tested. $\endgroup$ Commented Mar 31, 2023 at 2:58

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