# How to perform HSEsol in VASP calculations?

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 ?

## 1 Answer

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.

• 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 ? Jan 31 at 21:20
• 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/… Jan 31 at 22:01
• Yes, I saw it, but that's with QE and I want to use VASP with linear response method. Jan 31 at 22:04
• @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. Feb 1 at 0:36