How do I install the Relax skill?

Run npx skillmds@latest add jinzhezenggroup/relax-2 in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is Relax safe to use?

This skill has not completed SkillMD's automated safety review yet. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with Relax?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is Relax free to use?

Yes. Installing skills from SkillMD is free. This skill is licensed under LGPL-3.

jinzhezenggroup (@jinzhezenggroup) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Relax by jinzhezenggroup — Agent Skill

Name: Relax
Author: jinzhezenggroup

Relax

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.

File contents

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

task directory with generated input files
explicit ISIF selection rationale
settings summary and assumptions
unresolved choices for user confirmation
handoff note to dpdisp-submit if execution is requested

Frequently asked questions