# 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.

- Skill: `jinzhezenggroup/relax-3` (Agent Skill)
- Install (CLI): `npx skillmds@latest add jinzhezenggroup/relax-3`
- Raw SKILL.md: https://api.skillmd.com/api/skills/jinzhezenggroup/relax-3/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Productivity
- License: LGPL-3.0-or-later
- Author: jinzhezenggroup (https://skillmd.com/u/jinzhezenggroup)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/jinzhezenggroup/relax-3

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# 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

1. relaxation-task input/script layout
1. explicit relaxation-policy rationale
1. settings summary and assumptions
1. unresolved choices for confirmation
1. handoff note to `dpdisp-submit` if execution is requested