[QE-users] Adsorbate: k-points and smearing

[Michal Krompiec]

Thank you!
MK

On Sun, 14 Jul 2019 at 16:06, Marzari Nicola <nicola.marzari at 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.krompiec at 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
> >
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