[Pw_forum] best pseudo for Ni in b-NiOOH

[francesca costanzo]

Dear all,
I am studying the b-NiOOH surface doped with Co.
I was wondering which is the best electronic configuration to be used in
the valence part of the UPS for Ni:
4s1d9 or 4s2d8?
and in the case of Co:
4s1d8 or 4s2d7?

Thank you in advance for your suggestions,
                  Best regards,
                                Francesca
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