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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
