[CP2K-user] [CP2K:21635] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)

[hamid zabihi]

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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