Question about fermi level difference b/w QE and yambo

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nthiliniek
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Joined: Mon Oct 24, 2022 7:23 pm

Question about fermi level difference b/w QE and yambo

Post by nthiliniek » Mon Jun 10, 2024 3:30 pm

Hello,

I noticed a difference in the fermi level between QE output and the yambo. In QE calculation, I used Gaussian smearing to get the smooth convergence. But when I ran the calculation in Yambo, I used electronic temperature as zero to preserve consistency between other systems. Here I have attached QE outputs and yambo report files for reference. However, it does not change the indirect and direct gap with or without zero electronic temperature. Is it safe to continue with zero electronic temperature?

Thanks
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Niranji Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada

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Daniele Varsano
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Re: Question about fermi level difference b/w QE and yambo

Post by Daniele Varsano » Wed Jun 12, 2024 11:05 pm

Dear Niranji,

you can safely continue with your calculation. Here it is just a matter of convention and Yambo uses the maximum valence band as zero energy. Finally what you have is a rigid shift of all the bands.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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