Hello Rameswar, see 'input_dft' option in the documentation, see Modules/funct.f90 for possible functionals. Best, Simon
Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <[email protected]>: > Hi Everyone, > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for > ground state calculation. All the pseudopotentials I found on the website > are for PBE. But I need an exchange-correlation functional (not pure) to > calculate the band gap more accurately. > > Any suggestions would be appreciated. Thank you. > > Rameswar Bhattacharjee > PostDoc > Georgetown University _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
