v0.1.0 to v0.1.0

---

name: relax

description: 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.

compatibility: Requires a user-provided structure, valid Slater-Koster parameter files, and runnable DFTB+ environment.

catalog-hidden: true

metadata:

author: qqgu

version: 0.1.0

repository: https://github.com/dftbplus/dftbplus

---

# 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