Giuseppe and Michal, Thank you very much for your inputs and suggestions!
On Wed, Jul 8, 2020, 04:06 Michal Krompiec <[email protected]> wrote: > 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
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