Thank you! MK On Sun, 14 Jul 2019 at 16:06, Marzari Nicola <nicola.marz...@epfl.ch> wrote:
> 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 <michal.kromp...@gmail.com> > 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 users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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