[QE-users] Sum rule violation - turbo_eels

[Timrov Iurii]

Dear All,


> 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.


Yes, this is the point. Integrations must be done to high energies, and this is not expensive at all using turbo_spectrum.


Best,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Anibal Bezerra <anibal.bezerra at unifal-mg.edu.br>
Sent: Saturday, July 4, 2020 4:57:15 PM
To: users at 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, 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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