[QE-users] Mo Pseudopotentials

[Victor Bermudez]

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)