[Pw_forum] PPs of Aluminum using ld1 code(including 11 valence electrons)

[Paolo Giannozzi]

On Oct 26, 2009, at 18:20 , Nicola Marzari wrote:

> I would be a bit careful with a NCPP and 11e, since you will have only
> one projector per angular momentum

not necessarily so: you can have more than one projector per
angular momentum in NCPP as well. The problem with the
"atomic" code in QE is that the pseudo-orbitalls have to be
nodeless. This makes it impossible to choose for instance
2s and 3s as reference orbitals.

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