[CP2K-user] [CP2K:21640] Re: Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)

[Daniele Passerone]

Hi, there are at least a couple of problems in your input files. 

The first one is the one mentioned by marcella: The termination is a 100, 
that is going to reconstruct to increase the lateral density (to a 
triangular close packed layer). 
The other one is that your cell has a lateral dimension 

    &CELL
      ABC 22.9836444855 40.0 22.9836444855 
      PERIODIC XZ
    &END CELL

And since the default (see manual
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html

) is Angstrom, your system has a lot of empty space laterally, and this is 
seen in the optimization trajectory where the not-fixed atoms are behaving 
like a cluster and not as a slab.

HTH

Daniele


On Wednesday, July 9, 2025 at 11:50:20 AM UTC+2 Marcella Iannuzzi wrote:

> Hi Hamid, 
>
> Are you sure that the Au coordinates correspond to a Au(111) slab?
> I just had a quick look, but the staking looks weird.
>
> Regards
> Marcella
>
> On Wednesday, July 9, 2025 at 6:47:51 AM UTC+2 hamidzabihi... at gmail.com 
> wrote:
>
>> Dear CP2K community,
>>
>> I am performing a geometry optimization of a *C₆₀ molecule adsorbed on 
>> an Au(111) slab*, using *PBE+D3* and *DZVP-MOLOPT-SR-GTH* basis sets.
>>
>> The initial configuration had C₆₀ placed ~3 Å above the gold surface. 
>> However, after optimization, I noticed that *several top-layer Au atoms 
>> were pulled significantly upward*—toward the C₆₀. This distortion seems 
>> nonphysical and may indicate issues with my setup or parameters.
>>
>> I would be grateful for any advice on:
>>
>>    - 
>>    
>>    Best practices for modeling *molecule-surface interactions* in CP2K
>>    - 
>>    
>>    Ensuring *slab stability* and correct *adsorption behavior*
>>    - 
>>    
>>    Whether this is a known issue with this CP2K version or functional
>>    
>> *System details:*
>>
>>    - 
>>    
>>    CP2K version: 8.0 (development)
>>    - 
>>    
>>    Functional: PBE with D3 dispersion correction
>>    - 
>>    
>>    Basis sets: DZVP-MOLOPT-SR-GTH
>>    - 
>>    
>>    Slab: 4-layer Au(111), ~15 Å vacuum in y-direction, bottom layers 
>>    unconstrained
>>    
>> I’ve attached the following files:
>>
>>    - 
>>    
>>    cp2k_c60_au_geoopt.inp: Input file
>>    - 
>>    
>>    out-C60_Au_GEO_OPT.log: Optimization output
>>    - 
>>    
>>    C60_Au_opt-trajectory.xyz-pos-1: Final trajectory
>>    
>> Thank you in advance for your help!
>>
>> Best regards,
>> *Hamid Zabihi*
>>
>>

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