v0.1.0 to v0.1.0

1 added, 1 removed. Audit A to A.

---

name: static

description: Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.

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

- license: MIT

catalog-hidden: true

+ license: LGPL-3.0-or-later

metadata:

author: qqgu

version: 0.1.0

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

---

# DFTB+ Static (Subskill)

## Scope

This skill prepares static tasks only.

It should generate:

- geometry input

- `dftb_in.hsd` for static SCC/non-SCC run

- output/restart naming policy

It should not submit or execute jobs.

## Must provide

- structure input

- SK parameter set choice

- SCC policy (`SCC`/non-`SCC`) and convergence settings

- k-point policy for periodic systems

## Usually should be explicit

- charge/spin setup when relevant

- mixer/max-iteration/tolerance settings

- dispersion/third-order corrections when relevant

## Expected output

1. static-task input/script layout

1. settings summary and assumptions

1. unresolved choices for confirmation

1. handoff note to `dpdisp-submit` if execution is requested