Vasp Workflows

VASP Workflows

This skill handles practical VASP setup, review, and recovery. Use it when the request is clearly VASP-specific and needs auditable file choices rather than generic DFT commentary.

When to use

Use this skill when the user mentions or implies:

• VASP, INCAR, POSCAR, KPOINTS, POTCAR, OUTCAR, OSZICAR, vasprun.xml
• structure relaxations, static energies, DOS, band structures, convergence tests, restarts, or scheduler scripts in VASP
• smearing choices, MAGMOM, ICHARG, WAVECAR, CHGCAR, NELM, or common VASP failure modes

Operating stance

Prioritize missing information in this order:

1. task: relax, static, dos, band, or restart
2. material class: metal, semiconductor, insulator, magnetic system, correlated system, slab, or charged cell
3. reproducibility choices: PAW set, functional, +U, SOC, vdW treatment
4. runtime environment: scheduler, MPI launcher, scratch handling, and restart files

Never silently invent:

• POTCAR availability, version, or licensing
• MAGMOM, LDAU*, SOC, hybrid, or vdW settings
• whether a structure should be metallic or insulating when the evidence is weak
• a band path without a real source

Workflow

1. Classify the request

• Setup: generate or edit VASP inputs and stage layout.
• Review: inspect an existing VASP directory and summarize status.
• Recovery: identify the likely failure mode and recommend the smallest safe restart.

2. Gather the minimum viable context

Before recommending settings, establish:

• structure source and whether the system is bulk, slab, or molecule-in-box
• target observable: relaxed geometry, total energy, DOS, or band structure
• pseudo policy and whether the project has a standard PAW set
• whether magnetism, correlation, SOC, or dispersion is relevant
• scheduler environment and expected walltime

3. Use the bundled helpers

• scripts/make_vasp_inputs.py Generate conservative relax, static, dos, band, or optics workflow skeletons.
• scripts/check_vasp_job.py Check one VASP directory or staged workflow root for missing files and restart dependencies.
• scripts/summarize_vasp_run.py Summarize a VASP run using INCAR, OSZICAR, and OUTCAR.
• scripts/recommend_vasp_recovery.py Turn incomplete or failed VASP runs into concrete restart and recovery guidance.
• scripts/export_status_report.py Export a shareable markdown status report from a VASP run or staged workflow.
• scripts/export_input_suggestions.py Export conservative VASP input snippets based on detected recovery patterns.

4. Load focused references only when needed

• VASP workflow and file guidance: references/vasp.md
• convergence planning: references/convergence.md
• VASP failures and restarts: references/failure-modes.md
• scheduler notes: references/schedulers.md

5. Deliver an auditable answer

Whenever you recommend edits or restarts, include:

• the assumed task and parent-child stage relationship
• unresolved physics choices the user must still confirm
• exact files changed or generated
• what output or artifact must exist before the next stage can run

Guardrails

• Separate exploratory relaxation settings from production-quality final energies.
• DOS and band workflows are child calculations, not first calculations.
• If ICHARG=11 or restart files are involved, say explicitly which parent artifacts are required.
• If the run is not reproducible because key metadata is missing, say so directly.

Quality bar

• Prefer conservative defaults over flashy guesses.
• Distinguish VASP syntax advice from material-specific physics advice.
• Diagnose from the actual logs when logs are available.