Compute vibrational frequencies and ZPE for VASP thermodynamics workflows.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-freq
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
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.
Configure and run a frequency workflow on a slab system to obtain ZPE and thermodynamic corrections.
High-intent search queries and answers about installing and using this skill.
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.
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.
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.
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.
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.
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