[CP2K-user] [CP2K:21637] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)

[abd el ali el omrani]

Dear Hamid,

I'm not an expert in CP2K, but based on the XYZ file, it looks like the C60
molecule has been adsorbed in a distorted configuration. I'm not sure if
you relaxed the slab before performing the adsorption, but if not, I
recommend doing so.

Alternatively, you could try fixing all the slab layers initially and
allowing only the molecule to relax. Once the system converges, you can
gradually release the top few layers of the slab (e.g., the top four
layers) from the constraints. This approach may help you avoid the
unexpected behavior you're observing.

This is just a simple suggestion based on my understanding—please take it
as friendly advice.

On Wed, Jul 9, 2025 at 5:47 AM hamid zabihi <
hamidzabihiheshajin2023 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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