vasp-freq

Compute vibrational frequencies and ZPE for VASP thermodynamics workflows.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #thermodynamics #vasp #slab #zpe #vibrational-frequencies

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-freq

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: vasp-freq
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/vasp/freq
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-freq

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Compute vibrational frequencies and zero-point energy (ZPE) corrections for VASP-based thermodynamics workflows, enabling accurate adsorption energetics and finite-temperature properties for slabs and molecules.

Core Features & Use Cases

Finite-difference frequency calculations to obtain vibrational spectra and ZPE for both gas-phase molecules and adsorbates on surfaces.
Support for frozen-atom configurations in slab systems to reduce computational cost while preserving critical adsorbate vibrations.
End-to-end workflow integration: geometry optimization, frequency calculation, and Gibbs energy evaluation for thermodynamic analysis.

Quick Start

Configure and run a frequency workflow on a slab system to obtain ZPE and thermodynamic corrections.

Frequently Asked Questions about vasp-freq

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I calculate vibrational frequencies and ZPE for VASP slab systems?▼

Calculate vibrational frequencies and ZPE for VASP slabs by running a sequence of geometry optimization, frequency calculation, and Gibbs energy evaluation. The workflow supports frozen-atom configurations to reduce computational cost while preserving critical adsorbate vibrations.

What VASP INCAR settings are needed for finite-difference frequency calculations?▼

Finite-difference frequency calculations in VASP require proper POTIM, NFREE, and EDIFF settings. You must also set LREAL=.FALSE. to ensure accurate force evaluations, and can use freeze_mode options to constrain specific atoms during the vibrational analysis.

Can I compute Gibbs energy from VASP vibrational frequencies for surface adsorbates?▼

Yes, Gibbs energy for surface adsorbates is computed by chaining vibrational frequencies and ZPE calculations within the CatGo workflow engine. This end-to-end integration directly provides finite-temperature thermodynamic corrections for adsorption energetics.

How do I freeze specific atoms in a VASP frequency calculation for surfaces?▼

Freeze specific atoms in VASP frequency calculations using the freeze_mode options provided by the workflow. This frozen-atom configuration targets slab systems, minimizing unnecessary computations while isolating the vibrational modes of the adsorbate.

What is the best way to run sequential VASP thermodynamics calculations for ZPE?▼

The best way to run sequential VASP thermodynamics calculations is using the CatGo workflow engine for chain execution. It links geometry optimization, frequency calculation, and Gibbs energy evaluation into an automated pipeline for accurate zero-point energy corrections.