[CP2K-user] [CP2K:21728] Re: Guidance for New User Transitioning from VASP to CP2K

[Marcella Iannuzzi]

Dear Zhiyuan Yin,

For metallic systems,  the standard diagonalization approach, with smearing 
of the occupation number and G-space density mixing are recommended.
You can test different 
eigensolvers: https://manual.cp2k.org/trunk/technologies/eigensolvers/index.html
Periodic in 3D with sufficient vacuum should also work fine.
The basis set choice depends on the accuracy/efficiency compromise, TZVP 
might be better for adsorption.
For the dispersion correction there are also other methods in addition to 
D3, the choice might also depend on the functional.
Regards
Marcella


On Thursday, August 7, 2025 at 8:45:10 AM UTC+2 zh... at ucsd.edu wrote:

> Dear CP2K community,
>
> I am a new user transitioning my research workflows from VASP to CP2K, 
> primarily for DFT-D3(BJ) corrected geometry optimizations and molecular 
> dynamics simulations involving slab + molecule systems.
>
> As I’m getting started, I would greatly appreciate the community’s advice 
> on a few beginner-oriented questions:
>
> 1. For systems involving heavy metal slabs (e.g., Ag) and adsorbed organic 
> molecules, are there any recommended default settings or best practices to 
> ensure convergence and efficiency?
> 2. Is `DZVP-MOLOPT-SR-GTH` generally preferred over `TZVP-MOLOPT-GTH` for 
> surface + molecule systems in terms of balancing accuracy and computational 
> cost?
> 3. For modeling slab systems with vacuum along Z (non-periodic in Z), is 
> `PERIODIC XY` the correct and sufficient setting in the `&CELL` section?
> 4. Are there any example inputs or benchmark systems involving metal slabs 
> and dispersion-corrected adsorption that I could study as references?
>
> Any advice, example inputs, or references that you could share would be 
> extremely helpful as I transition to CP2K. Thank you very much in advance 
> for your time and support!
>
> Best regards,  
> Zhiyuan Yin
>

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