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,
Oleksandr
On 04/07/2020 16:57, Anibal Bezerra wrote:
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 appreciable
changes to the sum rule. I've changed the method between TDDFT and
IPA, with no significant changes to the rule.
Is it a problem with the pseudopotential (I've tried NC and USPP from
SSSP Material Cloud)?
I'm using a small q vector (~0,001) to get the minimum perturbation to
the system, could it be the problem?
Thanks in advance
Anibal Bezerra
The Federal University of Alfenas
Alfenas - MG
Brazil
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--
Oleksandr Motornyi
PhD, Data Scientist
France
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