[CP2K-user] The influence of the slab models' structure on the convergence rate of GEO_OPT

[fa...@gmail.com]

Dear Rui,

Without seeing the input its difficult to judge. The second slab is rotated 
in space with respect to the first one. Did you adjust the CELL section 
accordingly? 

Cheers,
Fabian
On Monday, 28 December 2020 at 05:26:31 UTC+1 91... at qq.com wrote:

> Hi everyone,
>
> I want to perform GEO_OPT of In2O3(111) surface. I built two slab models. 
> The two models have the same atomic numbers and almost the same lattice 
> parameters, but the convergence speed of the latter is much lower than the 
> former. Why is there such a big difference? If anyone could explain it, I 
> would be very appreciated.
>
> Best regards
> Rui Zou
>
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