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Relax

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-vasp/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.From its SKILL.md

Install
npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relax

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The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.7 KB, 305 tokens by cl100k_base, as published. Nobody here has run it

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
  2. explicit ISIF selection rationale
  3. settings summary and assumptions
  4. unresolved choices for user confirmation
  5. handoff note to dpdisp-submit if execution is requested

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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