Dear Shi, There is also all electron approach. How do you prepare the pseudopotential files. If you use "Atom", you should look at the manual.
26 Eyl 2020 Cts 23:00 tarihinde shi tan <tan.shi0...@gmail.com> şunu yazdı: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
