Skill: fzj1214/vasp-skills (version 1.0.0)

--- 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. --- # 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

path: assets/templates/INCAR_bands.txt
content: SYSTEM = generic_bands
PREC   = Accurate
ENCUT  = 520
EDIFF  = 1E-6
ISMEAR = 0
SIGMA  = 0.05
IBRION = -1
NSW    = 0
ICHARG = 11


path: assets/templates/INCAR_relax.txt
content: SYSTEM = generic_relax
PREC   = Accurate
ENCUT  = 520
EDIFF  = 1E-6
EDIFFG = -0.02
ISMEAR = 0
SIGMA  = 0.05
IBRION = 2
NSW    = 100
ISIF   = 3


path: assets/templates/INCAR_static.txt
content: SYSTEM = generic_static
PREC   = Accurate
ENCUT  = 520
EDIFF  = 1E-6
ISMEAR = -5
SIGMA  = 0.05
IBRION = -1
NSW    = 0


path: assets/templates/KPOINTS_gamma.txt
content: Gamma-only mesh
0
Gamma
1 1 1
0 0 0


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