[Pw_forum] How to get unfilled orbitals from ld1.x?
giannozz at democritos.it
Thu Apr 8 08:42:12 CEST 2010
On Apr 8, 2010, at 6:42 , Huolin Xin wrote:
> Is it possible to let ld1.x calculate a few more unfilled orbitals and
> output them without hacking the code?
> config = '[Ne] 3s2 3p2'
use "config = '[Ne] 3s2 3p2 3d0 4p0 4s0 ...' . Note that
unfilled orbitals are often unbound (for instance, 3d0 is
unbound in Si)
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
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