Eduardo Ariel Menendez Proupin wrote: > I am trying to make an alternative pseudopotential for Ti
not an easy task. The problem is that the current way of generating US-PP does not allow to use the most obvious choice of pseudization energies: those corresponding to bound states. You have to choose the lowest state (3s in this case) and one unbound state at an energy not too far away from E(3s). The pseudization radii shouldn't differ too much either, I would say. Some time ago I had a student who was supposed to produce a PAW Ti. Not sure what he managed to produce, though. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
