[Pw_forum] generating pseudopotential for Ti

Paolo Giannozzi giannozz at democritos.it
Thu Apr 8 11:45:24 CEST 2010

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.

Paolo Giannozzi, Democritos and University of Udine, Italy

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