[Pw_forum] Pseudopotentials

[Paolo Giannozzi]

On Jun 29, 2008, at 11:30 , Alessandro Bencini wrote:

> Has anyone a working example of input for ld1.x to generate a
> pseudopotential for copper?

in espresso/atomic_doc/pseudo_library there isn't unfortunately any
example for Copper, but there are several for Ag that you could
use as a starting point

> Have you also some comments on the importance of including l=3
> wavefunctions for transition metals?

if you do not need it, don't include it

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222