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I optimized the structure in PBE. Can anyone help me with HSE06 to calculate the optics and DOS of the material from this step? I would be grateful if you could write step by step.

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    $\begingroup$ For 'optics', are you interested in the dielectric tensor? Examples can be found here from the VASP Wiki. For the DOS, the VASP Wiki has a tutorial here. HSE06 tutorials on the VASP Wiki can be found here and here. You can click on the INCAR settings in these pages to understand what they do, and combine appropriately for your use case. $\endgroup$
    – CW Tan
    Oct 31, 2022 at 13:20
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    $\begingroup$ Does this answer your question? Calculation of DOS in HSE06 $\endgroup$
    – Susi Lehtola
    Nov 2, 2022 at 11:20
  • $\begingroup$ @CWTan I'd like if you could write that comment as an answer. Otherwise we'll close the question. $\endgroup$
    – Nike Dattani
    Nov 2, 2022 at 13:14
  • $\begingroup$ @NikeDattani Sure, I'll write an answer. I wrote the comment just because I didn't think they were the "step-by-step" instructions that OP wanted. $\endgroup$
    – CW Tan
    Nov 2, 2022 at 14:42
  • $\begingroup$ @CWTan thanks. Usually I'd agree with you, but in this case the question will he closed if it doesn't have an answer, and OP probably prefers an answer without the step-by-step part, versus getting no answer at all :) $\endgroup$
    – Nike Dattani
    Nov 2, 2022 at 14:47

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As per my comment,

  • If OP is referring to dielectric tensor for "optics", examples can be found here from the VASP Wiki.
  • For the density-of-states (DOS), the VASP Wiki has a tutorial here.
  • HSE06 tutorials on the VASP Wiki can be found here and here.
  • HSE06 DOS tutorial can be found here.

I suggested that OP can click on the INCAR settings in these pages to understand what they do, and combine them appropriately for OP's specific use case of HSE06 DOS calculations.

I'll also give a more "step-by-step" answer, with the caveat that this is just one possible way of doing things that makes sense to me.

  1. Structure relaxation with PBE

We could have done the structure relaxation with HSE06 but that's going to be very expensive. Use the CONTCAR from the PBE structure relaxation as the POSCAR for all subsequent steps.

  1. Static PBE calculation (optional)

I would suggest performing a static calculation with PBE to generate a WAVECAR file (set LWAVE = .TRUE.). I believe that starting the HSE06 calculation with the PBE converged orbitals should speed up convergence.

  1. HSE06 DOS

For the actual HSE06 calculation, you'd want these INCAR settings, which can be found in VASP Wiki's HSE06 tutorials linked above. Of course, some of them can be tweaked accordingly.

  LHFCALC  = .TRUE. ! Hartree-Fock / DFT hybrid
  ALGO     = Damped
  TIME     = 0.5
  HFSCREEN = 0.2    ! HSE06
  AEXX     = 0.25   ! fraction of exact exchange

If you did the previous step of getting a PBE converged WAVECAR, move it to the directory for this HSE06 calculation. It should be detected when you start the calculation, but you could explicitly set ISTART=1 for certainty.

For the DOS, include in the INCAR file ISMEAR = -5 (the tetrahedron method), which is important for getting high-quality DOS (see here and this paper), and LORBIT = 11 to generate DOSCAR and PROCAR files.

If OP wants practice, it looks like the files can be downloaded for this example from the VASP Wiki (near the bottom of the page).

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