ABINIT Relax (Subskill)
SkillProductivityPrepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled optimization with explicit optimizer and convergence controls.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ABINIT Relax (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in quantum-chemistry/dft-cp2k/relax/SKILL.md and read by ahel’s review.
Scope
This skill prepares relaxation tasks only.
It should generate:
- relaxation-capable ABINIT input
- force/stress convergence controls
- constraint policy when relevant
It should not submit or execute jobs.
Relax intent is mandatory
Before preparing inputs, classify intent:
- ion-only relaxation
- cell+ion relaxation
- constrained relaxation (for example slab constraints)
If intent is ambiguous, ask for clarification.
Must provide
- structure input
- pseudopotential set choice
- optimization and convergence thresholds
- stress/cell relaxation policy when applicable
Usually should be explicit
- fixed atom/layer constraints
- charge/spin setup
- cutoff/k-point/scf policy
Expected output
- relaxation-task input layout
- explicit relaxation-policy rationale
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
relax- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills