[QE-users] Regarding band calculations using HSE hybrid functionals

[Srihari Venugopala Rao]

Dear all,
                 Currently I am working on bismuth ferrite using PBE
exchange functionals which unfortunately predicts it to be a metal (It is a
semiconductor of bandgap of about 2.67 eV).
In view of this wrong prediction, I started using hybrid functionals, I was
slightly confused about using hybrid functionals for bandgap and DOS as it
cannot be used for nscf calculation after reading the QE input file
description and watching other videos on youtube. I wanted to request if
anybody can explain the workflow for finding the bandgap and DOS using
Hybrid functionals. Thanks in advance.

Regards,
Srihari N V
Research scholar
Department of Physics
Manipal Institute of Technology
Manipal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220226/81a8463e/attachment.html>