pseudopotential

[xjxiao]

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

[Daniele Varsano]

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

[xjxiao]

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

[Daniele Varsano]

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