[QE-users] Hybrid pseudopotential

Gulshan Kumar kumargulshan at iitgn.ac.in
Thu Jun 27 01:20:00 CEST 2024


Hi all,

I was trying to find the Bandgap for BaTiO3; I used the pseudopotentials
from the quantum espresso library PBE type. But it gives an underestimated
Band Gap.

Can anyone please help me regarding that and or how to create a hybrid
pseudopotential?

Thank you

Gulshan.
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