> 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/ 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 Best regards Andrei
