HPC VASP

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

Start

1. 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
• INLINECODE6 for restart logic, spin setup, and charge or wavefunction handoff
• INLINECODE7 for static, DOS, and band-structure stage sequencing
• INLINECODE8 for stage-to-tag and electronic-class-to-smearing tables
• INLINECODE9 for stage artifacts and restart-file handoff tables
• INLINECODE10 for structured SCF, ionic, and handoff failure signatures
• INLINECODE11 for stage handoff, resource-shape discipline, and restart policy on clusters

Reusable Templates

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

• - INLINECODE13
• INLINECODE14
• INLINECODE15
• INLINECODE16
• INLINECODE17
• INLINECODE18
• INLINECODE19

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