abinit / pseudo_dojo

Python framework for generating and validating pseudo potentials
http://www.pseudo-dojo.org/
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Ru pbesol with valence 8 instead of 16 #118

Open luciandf opened 2 years ago

luciandf commented 2 years ago

Hello all,

Is it possible to generate a pseudo potential for Ru using the actual electron configuration of ⦏kr⦐ 4d⁷ 5s¹ instead of the one that is used at the moment which gives it a valence of 16.

As it is, this pseudo potential is impossible to use for the material SrRuO3 in a pseudo-cubic structure. I managed to find only one pseudo potential for Ru with valence 8 but is pbe instead of pbesol and it is ultrasoft.

I found it here: https://nninc.cnf.cornell.edu/psp_files/Ru.pbe-n-van.UPF

Thank you