[QE-users] Regarding Hybrid functionals in QE

[Fabrizio Ferrari]

Hello,
you can enforce the b3lyp functional from input just by adding
'input_dft=b3lyp' in &system in the input file. There are also some
variants of b3lyp in libxc that can be found here:
https://www.tddft.org/programs/libxc/functionals/
You can use them too (see the user_guide in Doc folder of QE v6.6 for the
usage of libxc).
Hope it helps,
Fabrizio

On Sun, Sep 27, 2020 at 5:02 PM Sai vishnu <vsai9409 at gmail.com> wrote:

> Dear all,
>     How can we get exchange correlation functions like  Hybrid B3LYP or GW
> methods
> in Quantum espresso for improving the band gap of our material.
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