vasp-skills

Build, review, debug, and automate VASP first-principles workflows. Use when working with VASP input sets such as INCAR, POSCAR, KPOINTS, and POTCAR; when choosing SCF, relaxation, static, DOS, or band-structure stages; or when fixing convergence, symmetry, cutoff, and k-point issues.

HPC VASP

Treat VASP as a staged workflow built around a coherent four-file input set.

Start

1. Read references/input-set-manual.md before creating or editing a VASP run directory.
2. Read references/stage-and-parameter-matrix.md when mapping SCF, relaxation, static, DOS, and band workflows to INCAR and KPOINTS choices.
3. Read references/pseudopotential-kpoints-and-convergence.md when choosing POTCAR, k-point density, smearing, and electronic controls.
4. Read references/cluster-execution-playbook.md when staging a VASP workflow for scheduler-backed cluster execution.
5. Read references/error-recovery.md when VASP parsing, SCF, ionic relaxation, or post-processing setup fails.

Additional References

Load these on demand:

• references/poscar-species-and-structure.md for species ordering, coordinate modes, and cell interpretation
• references/restarts-spin-and-wavefunction-files.md for restart logic, spin setup, and charge or wavefunction handoff
• references/dos-and-band-workflows.md for static, DOS, and band-structure stage sequencing
• references/incar-tag-matrix.md for stage-to-tag and electronic-class-to-smearing tables
• references/workflow-handoff-matrix.md for stage artifacts and restart-file handoff tables
• references/error-pattern-dictionary.md for structured SCF, ionic, and handoff failure signatures
• references/cluster-execution-playbook.md for stage handoff, resource-shape discipline, and restart policy on clusters

Reusable Templates

Use assets/templates/ when a concrete starting input is needed, especially:

• INCAR_relax
• INCAR_static
• KPOINTS_gamma
• INCAR_bands
• KPOINTS_mp_6x6x6
• POSCAR_si
• vasp-standard-slurm.sh

Guardrails

• Do not mix POTCAR datasets casually across elements or workflow stages.
• Do not copy INCAR tags from unrelated systems without checking metallic versus insulating behavior.
• Do not run DOS or bands workflows before the geometry and ground-state setup are trustworthy.
• Do not guess VASP tags from Quantum ESPRESSO or other DFT codes.

Outputs

Summarize:

• workflow stage
• INCAR intent
• KPOINTS strategy
• POTCAR and species assumptions
• expected key outputs and next stage