[CP2K-user] [CP2K:17308] Hard time on Pt 111 slab

[Lucas Lodeiro]

In my experience, slabs need a denser k-point grid in the periodic
directions to converge the surface states. So, if you need surface
properties, maybe it is better to do it directly for the slab. If bulk
properties are the objective, the bulk kpoint grid it is sufficient. For
example in my research, for a perovskite a 3x3x2 kpoint grid was sufficient
for bulk properties, but when surface energy was computed, a 4x4x1 kpoint
grid was better.

Regards - Lucas

El mar, 12 jul 2022 a las 23:33, Ednilsom Orestes (<eorestes at gmail.com>)
escribió:

> Dear all,
> I'm absolutely newbie on CP2K and having hard time on Pt111 slab.
>
> After convergence of cutoff/rel_cutoff to the Pt unit cell, should the
> k-points be converged to the slab or... the unit cell of the bulk has to be
> optimized?
>
>
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