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I want to perform HSEsol (PBEsol + HSE06) calculation on a material (monolayer) that doesn't have experimental data available. Could you please tell me how to implement this in the INCAR file for relaxation purposes ?

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You want the following flags in your INCAR to specify HSEsol:

GGA = PS
LHFCALC = .TRUE.
HFSCREEN = 0.2

I also recommend setting Algo = All for smoother SCF convergence. The VASP manual suggests setting LASPH=.TRUE. as well for hybrid calculations, but that's a decision for you to make.

In the future, if you are ever curious about how to define a given density functional, you can check out all the pre-defined recipes in the Atomic Simulation Environment. The example for HSEsol is here.

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  • $\begingroup$ Thanks a lot Andrew, that's a good advice. Can I find there also a guide on how to determine the U parameter for GGA+U calculation using VASP ? $\endgroup$
    – Chi Kou
    Commented Jan 31, 2021 at 21:20
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    $\begingroup$ Since that's a separate question, I recommend opening a new question about GGA+U calculations (after checking that someone hasn't already done so). For instance, your question may already be answered here: mattermodeling.stackexchange.com/questions/109/… $\endgroup$ Commented Jan 31, 2021 at 22:01
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    $\begingroup$ Yes, I saw it, but that's with QE and I want to use VASP with linear response method. $\endgroup$
    – Chi Kou
    Commented Jan 31, 2021 at 22:04
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    $\begingroup$ @ChiKou Have you checked out the tutorial on VASP's webpage? vasp.at/wiki/index.php/Calculate_U_for_LSDA%2BU Usually these are easy to follow. $\endgroup$
    – Xivi76
    Commented Feb 1, 2021 at 0:36

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