Hi Paolo, Thank you very much! I tried this out, it works. However, is it possible to trick ld1.x to calculate unbound states for me, i.e. u_l(r,E>0).
Huolin On Thu, Apr 8, 2010 at 2:42 AM, Paolo Giannozzi <giannozz at democritos.it> wrote: > > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
