[CP2K-user] [CP2K:21726] Guidance for New User Transitioning from VASP to CP2K

['Zhiyuan Yin' via cp2k]

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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