Dear Gulshan
Please sign always your posts to the forum with name and affilation.
In principle you are right, but in practice you don't need a hybrid
pseudopotential to perform a hybrid calculation. It is more then
acceptable that you use a PBE pseudopotential for PBE0 or HSE, or a
BLYP one for B3LYP. See your_path_to_QE-7.3/PW/examples/EXX_example
for further details
I can only recommend the use of norm conserving pseudopotentials for
calculations using hybrid functionals.
HTH
Giuseppe
Quoting Gulshan Kumar via users <[email protected]>:
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.
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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