hpc-vasp

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