Automate VASP geometry optimizations for bulk, slab, and adsorbate-on-slab systems.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-relax
Please help me install this Agent Skill. Skill: vasp-relax Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-relax Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-relax
VASP geometry optimizations are a cornerstone for accurate materials modeling, but setting up reliable relaxations across bulk, slab, and adsorbate-on-slab configurations is error-prone and time-consuming.
Create a workflow that sets up a bulk relaxation with geo_opt using ISIF=3 and submit for HPC.
High-intent search queries and answers about installing and using this skill.
You can automate VASP geometry optimization by using adjustable defaults for ENCUT, EDIFFG, ISMEAR, NSW, and IBRION to enforce correct relaxation regimes and slab freezing policies.
Bulk relaxation in VASP typically uses ISIF=3 to optimize cell shape, volume, and atomic positions simultaneously for accurate energy convergence.
Slab relaxation in VASP requires selective dynamics to enforce slab freezing policies, keeping the bottom layers fixed while allowing the top layers and adsorbates to relax.
Yes, VASP relaxations for adsorbate-on-slab configurations are fully automated, ensuring correct ISIF handling, frozen layer strategies, and convergence control for catalysis workflows.
Safe defaults for VASP convergence settings include adjustable values for ENCUT, EDIFFG, ISMEAR, NSW, and IBRION to ensure consistent and reliable geometry optimization results.
After submitting a VASP relaxation to HPC, you can verify convergence using end-to-end workflow integration that includes post-relaxation verification to confirm the structure is properly optimized.
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