Skip to content

Ru pbesol with valence 8 instead of 16 #118

@luciandf

Description

@luciandf

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

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions