| name | incar-builder |
| description | Build or revise VASP INCAR files by composing a workflow base profile with optional INCAR modifier skills. Use when preparing INCAR for relax, static SCF, EOS, adsorption, phonon, NEB, AIMD, response, or GW/BSE workflows, especially when several physical models must be combined without tag conflicts. |
INCAR Builder
Use this skill to assemble a coherent INCAR from reusable parts. It does not run VASP and does not choose a scientific workflow by itself.
Role
Start from the active workflow-* skill's base profile, then apply any requested incar-* modifiers in a documented order. Keep physics-changing choices separate from performance-only choices.
Recommended order:
- Base workflow profile:
workflow-relax, workflow-electronic-structure, workflow-eos-lattice-constant, workflow-adsorption-energy, or workflow-convergence.
- Accuracy and comparability:
ENCUT, KSPACING or explicit KPOINTS policy, EDIFF, PREC, LREAL.
- Electronic occupation:
incar-smearing-precision.
- Physical model modifiers:
incar-magnetism-soc, incar-dftu-xc, vdW/dipole settings if required by the workflow.
- Output requirements: wavefunction, charge, DOS, projection, electrostatic potential, ELF, etc.
- Performance-only settings:
incar-performance.
- Final check:
incar-validator.
INCAR Contract
When writing or changing an INCAR, include a short INCAR_explanation.md or workflow-specific notes file with:
- Base workflow and template source.
- Applied modifier skills.
- Tags added, overridden, removed, or deliberately left unset.
- Tags that must remain consistent across stages or directories, such as
ENCUT, KSPACING, POTCAR choice, ISPIN, LDAU*, and hybrid/GW settings.
Conflict Rules
- Do not let a performance request alter physics tags such as
ENCUT, KSPACING, ISMEAR, SIGMA, AEXX, HFSCREEN, or LDAUU unless the user explicitly asks for a benchmark or quick test.
- Do not silently mix
KSPACING and an old KPOINTS file. Use one k-point policy and remove or regenerate conflicting files through the workflow.
- Preserve multi-stage consistency: PBE to HSE, EOS scale directories, adsorption subdirectories, and convergence scans must use matching physics-critical settings unless the user asks for a controlled comparison.
- If a modifier requires information that is not known, stop before writing final INCAR and ask only for the missing scientific choice.
