Standard Solid State Pseudopotentials (SSSP)

Effects of the dual on convergence

We investigate here the convergence patterns for selected elements at different duals:

dual=8 Mn Fe Co Hf O

dual=12 Mn Fe Co Hf

dual=16 Mn Fe Co Hf O

Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),
École Polytechnique Fédérale de Lausanne, CH 1015, Lausanne, Switzerland.