Relax
Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dftbplus/relax
Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.From its SKILL.md
npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relaxAssembled from the repository path, not quoted from the project. Check it against their README if it does not work.
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SKILL.md
1.4 KB, 205 tokens by cl100k_base, as published. Nobody here has run it
DFTB+ Relax (Subskill)
Scope
This skill prepares relaxation tasks only.
It should generate:
- geometry input
- relaxation-capable
dftb_in.hsd - explicit optimizer/convergence controls
It should not submit or execute jobs.
Relax intent is mandatory
Before preparing inputs, classify intent:
- ion-only relaxation
- cell+ion relaxation
- constrained relaxation (e.g., slab constraints)
If intent is ambiguous, ask for clarification.
Must provide
- structure input
- SK parameter set choice
- optimizer settings and convergence target
- SCC and k-point policies
Usually should be explicit
- stress/cell update policy
- fixed-atom/layer constraints
- charge/spin initialization when relevant
Expected output
- relaxation-task input/script layout
- explicit relaxation-policy rationale
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested
What ships with it
Read from the repository
Just SKILL.md. No reference files, no scripts.