berna uyanık Sat, 21 Jan 2017 13:01:17 -0800
Hi, I need a semicore pseudopotential file for Zn. But the occupation is 3d10 4s1 4p0.1. I try without 4f. I used atom to make the psp file. But siesta does not accept it. Then, how can I find radii of 4f based on this occupation state? Thanks.
