[Pw_forum] Excited Atom Approaching a Surface

[Vic Bermudez]

Hello,

	I would like to compute the total energy vs. distance for an argon atom, in
the lowest-energy excited state, approaching a metal surface. The most
straight-forward way to do this, it seems, would be to use
Occupations='From_Input' and then use the Occupations card to specify the
[Ne]_(3s)2_(3p)5_(4s)1 configuration for the argon. However, if I do that
then I can't also specify Occupations='Smearing', which I need for a
metallic substrate. Or can I ? Can the Occupations keyword be used twice,
and if I could do this then how would I choose 'nbnd', which has to be
specified for Occupations='From_Input' ? Is there a reasonable way to
approach this kind of calculation in Quantum Espresso ? I've searched the
User Forum but couldn't find anything helpful on this subject.

Thanks,
Vic Bermudez

Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

Phone: 202-767-6728
FAX: 202-767-1165
E-mail: victor.bermudez at nrl.navy.mil