Fernando C?sar Lussani wrote: > I'm trying to generate a LDA pseudopotential for vanadium [...] > What kind of trick could I use to get a pseudopotential like > this?
for an element like V it is usually easier and safer to produce pseudopotentials with s and p semicore states in the valence. If not, the nonlinear core correction is a must. d as local part tends to produce "ghosts". And finally: > 4S 4 0 2 0 2.0 2.0 > 3D 3 2 3 0 1.8 1.8 should be 4S 1 0 2 0 2.0 2.0 3D 3 2 3 0 1.8 1.8 (pseudo S corresponds to N=1, pseudo D to N=3; P would be 2). All this and more is explained in the documentation. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
