[QE-users] using Hybrid functional in QE

[Rameswar Bhattacharjee]

Hi Simon,
Thank you for the information. I have gone through the input_dft and it
looks like I can use PBE0 or B3LYP. But I am not sure for that case which
pseudopotential I should use. Could you (or anyone) have a sample input to
run a QUE calculation using the B3LYP functional? That would be very
helpful. Thank you

Rameswar

On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer <
simon.rombauer at student.uni-augsburg.de> wrote:

> Hello Rameswar,
>
> see 'input_dft' option in the documentation, see Modules/funct.f90 for
> possible functionals.
> Best,
> Simon
>
> Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <
> rb1820 at georgetown.edu>:
>
> > Hi Everyone,
> > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for
> > ground state calculation. All the pseudopotentials I found on the website
> > are for PBE. But I need an exchange-correlation functional (not pure) to
> > calculate the band gap more accurately.
> >
> > Any suggestions would be appreciated. Thank you.
> >
> > Rameswar Bhattacharjee
> > PostDoc
> > Georgetown University
>
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