[QE-users] Sum rule violation - turbo_eels

[Oleksandr Motornyi]

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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