Hi Simon, Thank you for the information. I have gone through the input_dft and it looks like I can use PBE0 or B3LYP. But I am not sure for that case which pseudopotential I should use. Could you (or anyone) have a sample input to run a QUE calculation using the B3LYP functional? That would be very helpful. Thank you
Rameswar On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer < [email protected]> wrote: > 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 >
_______________________________________________ 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
