zero-point energy (ZPE) corrections to obtain more accurate adsorption energies

[yiwei12138125]

Details

Dear ABACUS Developers,
Hello! First of all, thank you for developing and maintaining such a powerful and open-source DFT package — ABACUS has been extremely helpful in our research on surface catalysis.
I am currently working on calculating adsorption energies for small molecules (e.g., CO₂, H₂O) on metal surfaces. I have successfully performed geometry and cell relaxations for the clean slab, gas-phase molecule, and adsorbed system using ABACUS. Now, I would like to include zero-point energy (ZPE) corrections to obtain more accurate adsorption energies.
However, I understand that ZPE requires vibrational frequency analysis, which typically involves finite-displacement calculations and Hessian construction. Since ABACUS does not appear to have a built-in phonon or frequency module (like phonopy interface in VASP), I would like to ask:
Is there a recommended or efficient workflow within the ABACUS ecosystem to compute ZPE for adsorption systems?
For surface adsorption, is it acceptable (and common practice) to only displace the adsorbate and its nearest-neighbor surface atoms while freezing the bottom layers?
Are there any scripts, tools, or interfaces that the community uses to automate finite-displacement ZPE calculations with ABACUS?
I’m particularly interested in minimizing computational cost, as full Hessian calculations for large slabs are expensive. Any guidance or best practices from your team would be greatly appreciated!
Thank you very much for your time and support.
Best regards,
YI WEI

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

Task list for Issue attackers (only for developers)

• Understand the problem or question described by the user.
• Check if the issue is a known problem or has been addressed in the documentation.
• Test the issue or problem on a similar system or environment, if possible.
• Identify the root cause or provide clarification on the user's question.
• Provide a step-by-step guide, including any necessary resources, to resolve the issue or answer the question.
• If the issue is related to documentation, update the documentation to prevent future confusion (optional).
• If the issue is related to code, consider implementing a fix or improvement (optional).
• Review and incorporate any relevant feedback from users or developers.
• Ensure the user's issue is resolved or their question is answered and close the ticket.

[LKFEIYI]

ABACUS now uses ase-abacus to perform vibration analysis. You can refer to https://github.com/QuantumMisaka/ATST-Tools/blob/main/vibration/vib_analysis.py