Dear SIESTA experts,
For Fe, I noticed that the available pseudopotential from the siesta
website only includes 4s2 and 3d6 electrons. But in some published works
with other codes, 3p6 electrons are also included. I suppose that it is
more accurate with more electrons taken into account. Where can I find
those pseudopotentials with more electrons or should I construct one by
myself? This happens to a lot of metals, is it accurate to just use
those pseudopotentials from the SIESTA website to describe metal behavior?
I would really appreciate your help! Thank you!
Sincerely,
--
Tan SHI
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
