[Pw_forum] (no subject)

[Paolo Giannozzi]

Fernando César 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