How we create SiC nanoribbon structure On Mon, 28 Sep 2020, 01:38 berna uyanık, <bernauya...@gmail.com> wrote:
> 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
