Thank you!
MK
On Sun, 14 Jul 2019 at 16:06, Marzari Nicola 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
>
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
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
