[Q-e-developers] wrong information on pseudopotential archive

[Ahmed, Towfiq]

Dear QE developers,

I have noticed that there are no fully relativistic pseudopotentials in QE archive. Instead couple of them are
claimed to be scalar relativistic (e.g., Pb.pbe-d-hgh.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Pb.pbe-d-hgh.UPF> and Pb.pbe-hgh.UPF) but in reality we found them
non relativistic when we checked them. We must say this information to some extent misleading.

We are wondering if it will be possible to correct it and also include fully relativistic NC pseudopotentials on the QE PP archive. Some excited state codes such as Yambo can now caclulate GW+BSE with Spin-orbit coupling but can only use NC-PP. Having more options will definitely be very useful for users who are not experts in PP generation.

We believe, Pseudopotential experts in your QE Group can easily and more reliably generate few more (fully) relativistic PP in the archive. We'll greatly appreciate your quick action on this.


Best regards,

Towfiq Ahmed

Postdoctoral Fellow,
Theoretical Division
Los Alamos National Laboratory.
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