July 4, 2020 4:57:15 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Sum rule violation - turbo_eels
Dear QE users and developers,
I'm using turbo_eels + turbo_spectrum to get the dielectric function of gold
and aluminum alloys. The calculations finish with no major problems, ho
Dear Anibal
What kind of NC/USPP have you used? For gold, i.e. how many valence
electrons? Also, did you use a wide energy range in turbo_spectrum? As
far as I remember you might want to go up to 150-200 eV (if not more for
some cases) to be converged with respect to sum rule.
Best Regards,
Dear QE users and developers,
I'm using turbo_eels + turbo_spectrum to get the dielectric function of
gold and aluminum alloys. The calculations finish with no major problems,
however, the output file showed a violation of around 17% of the sum rule.
I've increased the k points sampling with no ap
