v0.1.0 to v0.1.0

---

name: relax

description: Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.

compatibility: Requires a user-provided structure and valid VASP pseudopotential resources/license in the target environment.

catalog-hidden: true

metadata:

author: qqgu

version: 0.1.0

repository: https://vasp.at/

---

# VASP Relaxation (Subskill)

## Scope

This skill prepares relaxation tasks only.

It should generate:

- `POSCAR`

- `INCAR`

- optional `KPOINTS`

- POTCAR mapping/assembly instructions

It should not submit or execute jobs.

## Relaxation intent is mandatory

Before assigning `ISIF`, classify user intent:

- ion-only relaxation

- cell+ion relaxation

- low-dimensional/slab-style relaxation policy

If intent is ambiguous, ask for clarification.

## Must provide

- structure input

- `ENCUT`

- `ISMEAR` / `SIGMA`

- relaxation controls: `IBRION`, `NSW`, `EDIFFG`, `ISIF`

- k-point policy (`KSPACING` default or explicit mesh)

- POTCAR mapping for each element

## Usually should be explicit

- `EDIFF`

- `NELM`

- `PREC`

- `LREAL`

- `ISPIN` / `MAGMOM` when relevant

- `IVDW` when relevant

## K-point policy

- default: `KSPACING` in `INCAR`

- generate `KPOINTS` only when explicit manual mesh is requested

## Expected output

1. task directory with generated input files

1. explicit `ISIF` selection rationale

1. settings summary and assumptions

1. unresolved choices for user confirmation

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