hpc-vasp

name

hpc-vasp

description

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. Also covers magnetic calculations, spin-orbit coupling, hybrid functionals, surface slabs, DFT+U, van der Waals, phonons, molecular dynamics, NEB, and defect calculations.

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 for complete INCAR snippets per stage (relax, static, DOS, bands).
3. Read references/incar-tag-matrix.md for concrete parameter value tables (ISMEAR, ALGO, ENCUT, mixing, etc.).
4. Read references/pseudopotential-kpoints-and-convergence.md for POTCAR variant selection, k-point density, and convergence testing.
5. Read references/cluster-execution-playbook.md when staging a VASP workflow for scheduler-backed cluster execution.
6. Read references/error-recovery.md when any VASP error occurs (includes decision tree and diagnostic commands).

Scenario Recipes

Load the relevant recipe when the task involves:

• references/magnetic-and-soc-recipes.md — spin-polarized calculations, MAGMOM setup, antiferromagnetic ordering, spin-orbit coupling, magnetic anisotropy
• references/hybrid-functional-recipes.md — HSE06, PBE0, band structure with hybrids, AEXX tuning
• references/surface-and-slab-recipes.md — slab construction, selective dynamics, dipole correction, adsorption energy, work function
• references/dftu-and-advanced-xc.md — DFT+U for transition metal oxides, van der Waals corrections (DFT-D3, vdW-DF), SCAN/r2SCAN meta-GGA
• references/phonon-and-md-recipes.md — phonon finite differences, DFPT, Phonopy interface, ab initio molecular dynamics (NVT/NVE/NPT), elastic constants
• references/neb-and-transition-state-recipes.md — NEB setup, climbing image, VTST tools, transition state verification
• references/defect-calculation-recipes.md — vacancy/interstitial/substitutional defects, charged defects, finite-size corrections, formation energy
• references/parallel-and-performance.md — KPAR, NCORE, LREAL, ALGO tuning, GPU acceleration, benchmarking

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 (ISTART/ICHARG), spin setup, and stage handoff patterns
• references/dos-and-band-workflows.md for DOS and band-structure stage sequencing
• references/workflow-handoff-matrix.md for stage artifacts and restart-file handoff tables
• references/error-pattern-dictionary.md for structured error signatures with real OUTCAR snippets and fix sequences

Reusable Templates

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

Standard workflow:

• INCAR_relax.txt — geometry relaxation with inline comments
• INCAR_static.txt — static SCF with DOS output
• INCAR_bands.txt — band structure (non-SCF)
• KPOINTS_gamma.txt — Gamma-only k-points
• KPOINTS_mp_6x6x6.txt — Monkhorst-Pack 6x6x6
• POSCAR_si.txt — silicon conventional cell
• vasp-standard-slurm.sh — SLURM submission script

Advanced scenarios:

• INCAR_magnetic_relax.txt — spin-polarized relaxation with robust mixing
• INCAR_hse06.txt — HSE06 hybrid functional static
• INCAR_slab_relax.txt — surface/slab with dipole correction
• INCAR_dftu.txt — DFT+U for transition metal oxide
• INCAR_phonopy_single_point.txt — Phonopy finite-displacement single-point
• INCAR_aimd_nvt.txt — NVT molecular dynamics (Nose-Hoover)
• INCAR_neb.txt — NEB transition state search

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.
• Do not use ISIF=3 for surface/slab calculations (vacuum will collapse).
• Do not use ISMEAR=-5 for relaxation (forces are wrong with tetrahedron method).
• Do not use ICHARG=11 for DFT+U or hybrid band structures (use zero-weight k-points method).
• Do not set both NPAR and NCORE simultaneously.

Outputs

Summarize:

• workflow stage and physics (bulk/surface/defect, magnetic ordering, functional)
• INCAR intent with key parameter values
• KPOINTS strategy and density
• POTCAR variant and species assumptions
• expected key outputs and next stage
• convergence status and any warnings