Question about fermi level difference b/w QE and yambo

[nthiliniek]

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

[Daniele Varsano]

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