[Pw_forum] How to get unfilled orbitals from ld1.x?
xinhuolin at gmail.com
Sat Apr 10 19:17:02 CEST 2010
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.
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)
> 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
More information about the users