Thank you very much. If there is no Ultrasoft pseudopotentials for siesta. Which kind of pseudopotential we usually use for the tranisition metals. It seems nobody use the potential on the siesta Homepage.
On Mon, Apr 5, 2010 at 3:22 PM, <[email protected]> wrote: > > Dear all, > > I want to construct the Ultrasoft-pseudopotentials for tranisition > > Metals. > > Dear Fen, > Ultrasoft pseudopotentials are not included in Siesta > (to my knowledge) > > > I read the David Vanderbilt's paper in 1990. But I can not understand it > > well. > > Try harder, > or search for other resources explaining it: > D. Vanderbilt's web page > http://www.physics.rutgers.edu/~dhv/<http://www.physics.rutgers.edu/%7Edhv/> > containing links to talks (also on pseudopotentials) > Search for PhD works which use USPP and explain them. > > > How to decide the cutoff radii and the electron number on each orbital? > For basics (not exactly USPP) try Giannozzi: > http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf<http://www.fisica.uniud.it/%7Egiannozz/Atom/doc.pdf> > > Best regards > > Andrei > > >
