We investigate here the electronic band structures calculated using
different pseudopotentials at converged cutoffs with a k-point mesh of
20x20x20 and a Marzari-Vanderbilt smearing of 0.01 Ry. The Fermi level
is the reference energy (0 eV). All normconserving psp have a dual of
4 (i.e. ecutrho=4*ecutwfc); all ultrasoft/PAW have a dual of 8, with
the exception of Mn and Fe, that have duals of 12.
Theory and Simulation of Materials (THEOS) and
National Center for Computational Design and Discovery of Novel
Materials (MARVEL),
École Polytechnique
Fédérale de Lausanne, CH 1015, Lausanne,
Switzerland.
