<div dir="ltr">Dear Shivesh,<div>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.</div><div>Best,</div><div>Michal</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar <<a href="mailto:shiveshsivakumar@gmail.com">shiveshsivakumar@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello users,<br><br>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.<br><br>Any comments or insights would be very appreciated.<br><br>Best,<div>Shivesh Sivakumar<br>University of Washington-Seattle<br>WA-98105</div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>