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