4f in Hf-Au pseudopotentials
Posted: Thu Apr 13, 2006 4:03 pm
All Hf-Au pseudopotentials implemented by VASP include only 5d and 6s in valence and treat 4f as core. Is it becasue their 4f orbitals are fully-occupied and thus inert, or becasue some people have experienced no difference between including or excluding 4f electrons into the valence?
Thanks!
Thanks!