According to the pseudopotential theory, the reference electronic configuration used to generate a pseudopotential shouldn't matter, as long as it is not too different from the one encountered in the molecule or solid. In practice, one may have to tweak the electronic configuration ii order to avoid ghost states, improve transferability, etc.
Paolo On Tue, Sep 22, 2020 at 10:57 PM Victor Bermudez <bermu...@alum.mit.edu> wrote: > Hello, > > I have a question about Mo pseudopotentials. The ground-state valence > configuration of a Mo atom is usually given as (4s)2 (5s)1 (4p)6 (4d)5 . > Some pseudopotentials use this configuration, while others use (4s)2 (5s)2 > (4p)6 (4d)4. Why the difference, and is it significant ? I suspect that it > doesn't matter because the SCF process should converge to the lowest-energy > configuration regardless of the starting configuration. Is that correct ? > Thank you in advance for your help. > > Best Wishes, > Vic Bermudez (US Naval Research Lab. - Retired) > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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