Dear Shivesh, Try GWL (part of the QE distribution), it is perhaps the most economic way to calculate G0W0 quasiparticle energies, the GW energy of the valence band maximum is a much better estimate of IP than HOMO. Best, Michal
On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar <[email protected]> wrote: > Hello users, > > I was wondering whether the ionization energy calculated from a HSE > calculation has any physical relevance. I understand the mixing of exact > exchange gives us a more reliable estimate of the band gap, but is it > possible to comment on the ionization energy? I intend to do this the same > way as PBE, LDA etc - Calculate the vacuum level and then compute I.E. as > Vacuum - HOMO. I also want to know if pp.x and average.x are compatible > with hybrid functional calculations on QE. I've already calculated the IE > using PBE for my material but don't know what to expect for HSE. > > Any comments or insights would be very appreciated. > > Best, > Shivesh Sivakumar > University of Washington-Seattle > WA-98105 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
