[QE-users] Regarding Hybrid functionals in QE

[Sai vishnu]

Thank you for your email, it was helpful

On Mon, Sep 28, 2020 at 12:57 PM Fabrizio Ferrari <
ferrariruffino.fz at gmail.com> wrote:

> 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.
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201002/212b6bd1/attachment.html>