[QE-users] PBE0 Pseudopotentials for Se

[Cameron Mills]

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


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