Thank you for your email, it was helpful On Mon, Sep 28, 2020 at 12:57 PM Fabrizio Ferrari < [email protected]> 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 <[email protected]> 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 [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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