[QE-users] Ionization energy with HSE

[Shivesh Sivakumar]

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
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