[CP2K-user] [CP2K:21639] Re: Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)

[Marcella Iannuzzi]

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*
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/729c5495-4238-4a9c-902d-02d2c9af680en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250709/9eaf48c1/attachment.htm>