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.
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