[CP2K-user] [CP2K:17310] Hard time on Pt 111 slab

[Ednilsom Orestes]

Completely agree about k-points density of bulk vs slab!

But about the steps: 
cutoff/rel_cutoff (slab) --> k-points (slab) --> Geo_opt (slab) ?

Thanks in advance for your time and fast response!

Ednilsom

Em quarta-feira, 13 de julho de 2022 às 00:33:36 UTC-3, Lucas Lodeiro 
escreveu:

> 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 (<eore... 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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>>
>

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