[Pw_forum] Excited Atom Approaching a Surface

Vic Bermudez victor.bermudez at nrl.navy.mil
Sat Feb 1 19:14:31 CET 2014


	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.

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

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