Same smearing, gamma sampling. This should be identical to same smearing and same kpoint mesh. Check also no smearing - it’s there for the metal states, but in case your adsorbate has several levels around the homo or lumo would be safer to keep the smearing.
Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 14 Jul 2019, at 17:49, Michal Krompiec <[email protected]> wrote: > > Hello, > I’m calculating adsorption energies of organic molecules on metal surfaces. > Should I use the same k-point mesh and smearing for the adsorbate as for the > slab calculations (bare metal surface and metal+adsorbate)? Or rather just > gamma point and no smearing because it is the only sensible choice for a > closed-shell molecule? > Thanks, > Michal Krompiec > Merck KGaA > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
