[CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab

[Marcella Iannuzzi]

Dear Dmitrii

The lateral dimension of a slab cannot be approximately large enough, but 
it has to be a multiple of the proper 2D lattice constant.
Moreover, 2 layers of a metallic slab are for sure not sufficient to 
reproduce the right electronic properties. For Au(111) the minimum would be 
4 layers.
This said, which type of motion do you expect? All Au atoms are frozen, and 
the molecule interact only weakly via dispersion forces. 
Regards
Marcella


On Sunday, November 15, 2020 at 11:00:26 AM UTC+1 dre... at gmail.com 
wrote:

> Good day, I run geometry optimisation of organic molecule on fcc Au(111) 
> slab with CP2K QS. Cutoff of 800 Ry and real_cutoff 70 Ry, smearing on, 
> dispersion correction with DFTD3 PBE, and poison  periodic xyz  with 
> wavelet solver. My cell dimension is 15.00000 15.00000 26.00000, whereas 
> size of Au slab is about 12*12*4 A. I froze all atoms atoms in list, and 
> allowed only organic molecule to be equilibrated with GC optimiser. My 
> system converged and completed optimisation, however my system did not move 
> much. I am concerned that I did smth wrong with setting for convergence or 
> periodicity. Could you please have a look at my files and give me feedback.
>
>  
>
> Thank you,
>
> Dmitrii
>
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