Yambo Community Forum

Dear all,
Before performing Yambo calculations, I need to conduct Quantum ESPRESSO (QE) calculations first. For the SCF and NSCF calculations in QE, how should I choose the pseudopotentials? I noticed in the literature that the sg15_oncv_upf_2020-02-06 pseudopotentials are recommended. The material I am studying contains bismuth (Bi), and I need to consider spin-orbit coupling (SOC). However, for bismuth, there are only two pseudopotentials available: Bi_ONCV_PBE-1.0.upf and Bi_ONCV_PBE-1.2.upf, and neither seems to have the "FR" suffix indicating inclusion of spin-orbit coupling. How should I select the appropriate pseudopotential in this case?
Thanks!
Yours,
Xiao

Dear Xiangjun,
you can either generate your pseudopotential using the code available in the sg15 page, or you can use the pseudodojo pseudopotential (https://www.pseudo-dojo.org). In the latter case, you need to pay attention to the non-linear core corrections, see discussion here:
viewtopic.php?t=2543

Best,
Daniele

Daniele Varsano wrote: ↑Mon Feb 24, 2025 9:14 am Dear Xiangjun,
you can either generate your pseudopotential using the code available in the sg15 page, or you can use the pseudodojo pseudopotential (https://www.pseudo-dojo.org). In the latter case, you need to pay attention to the non-linear core corrections, see discussion here:
viewtopic.php?t=2543

Best,
Daniele

Dear Daniele,
Where is the code provided on page sg15 you said?

Thanks!
Yours,
Xiao

Dear Xiangjun,
at the beginning of the page:
http://www.quantum-simulation.org/potentials/sg15_oncv/
there is a link to the code page (www.mat-simresearch.com) and a set of references.

Best,

Daniele