How to carry out HSE06+SOC band structure calculation using VASP?

Question

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

Answer 1

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