[Pw_forum] Excited Atom Approaching a Surface

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Sun Feb 2 14:43:45 CET 2014

Dear Vic
There is likely no way to do what you're interested in with Quantum  
ESPRESSO... "smearing" and "from input" are mutually exclusive values  
of the occupations keyword. Moreover, the "from input" option would be  
applied to all the Kohn-Sham eigenfunctions, not only to the Ar ones.  
How could you select the right excited state? And the calculation of a  
metal slab with such fixed occupations would probably not converge  
Sorry, I do not know how to help you better than this.

Quoting Vic Bermudez <victor.bermudez at nrl.navy.mil>:

> 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
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