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

[Marzari Nicola]

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

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> 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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