[QE-users] PBE0 Pseudopotentials for Se

[Davide Ceresoli]

Dear Cameron,
I don't have a PBE0 pseudo and I wouldn't know how to generate it.  I'm sorry
the pseudo I generated yields a slope of -0.57.

But perhaps you don't need hybrid functionals to fix it. It could be due to:
1) bad Se pseudo (I'll double check it)
2) bad pseudo of another atom, affecting in turn the Se NMR shift
3) lack of relativistic corrections (me and others are working on adding ZORA)

I don't have much calibration data on 77Se:
(https://github.com/dceresoli/NMR-EPR-papers?tab=readme-ov-file#77se)
Which kind of compounds did you use? If they are molecules, I can also run
ORCA calculations to double check my pseudopotentials.

Best wishes,
Davide



On 08/03/2026 01:06, Cameron Mills wrote:
> Dear all,
> 
> I am currently performing 77Se GIPAW NMR calculations in Quantum ESPRESSO using 
> the Troullier-Martins PBE pseudopotentials generated by Davide Ceresoli (Se.pbe- 
> tm-semi-gipaw-dc.UPF). My calibration slope against experimental chemical shifts 
> is around -0.57, which I believe reflects the well-known PBE underestimation of 
> the paramagnetic shielding contribution for heavy chalcogenides.
> 
> I would like to try PBE0 to improve the slope. Still, before generating new 
> pseudopotentials from scratch, I wanted to ask whether anyone in the community 
> has already generated PBE0-compatible GIPAW pseudopotentials for Se, and/or Al 
> or P that they would be willing to share.
> 
> If anyone has done this work or knows of a source I may have missed, I would be 
> very grateful to hear from you.
> 
> For context, my systems are small molecular units (Se3, Me2Se, As4Se3, P4Se3) in 
> large supercells, so norm-conserving PPs with GIPAW reconstruction are what I need.
> 
> Thank you in advance.
> 
> *Cameron Mills *
>