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
