Dear Vic,
in the weak coupling regime one could use constraints (Wu and Van Voorhis, PRA 2005) or penalties (Sit, Cococcioni, Marzari, PRL 2006); see e.g. this paper for an application to metal/molecule interfaces: http://prb.aps.org/pdf/PRB/v88/i16/e165112 None of this is currently implemented in QE, although the penalty work is a fairly straightforward extension of DFT+U - but it would still require some coding. nicola On 01/02/2014 19:14, Vic Bermudez wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
