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

DMITRII Drugov dresear... at gmail.com
Mon Nov 16 01:48:54 UTC 2020

Thank you for reply!

I expected organic molecule moves more from it's initial position. 
Otherwise it's almost same as I built in avogadro software. My ultimate 
goal is to perform some geometry optimization with applied electric field 
or potential on z axis. I would like to imitate charge surface and compare 
some structural orientation changes to uncharged system. 

Could you please advise me smth in this sense. 


Regarding my cell dimensions, z is twice larger then x and y. Does it sound 


Do you think while optimization I should keep system non periodic with 
poison wavelet  or periodic in xy or xyz with poison analytic?


Thank you,

On Sunday, November 15, 2020 at 11:32:43 PM UTC+11 Marcella Iannuzzi wrote:

> 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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