name: vasp-input-generator description: Generate VASP DFT calculation input files (INCAR, KPOINTS, POSCAR, POTCAR). Use when Codex needs to create, modify, or validate VASP input files for: (1) Structural optimization, (2) Electronic structure calculations, (3) MD simulations, (4) Band structure calculations, (5) DOS calculations, or any other VASP-related tasks.

VASP Input Generator

Generate complete VASP input files for density functional theory calculations.

Quick Start

For a standard structural optimization:

python scripts/generate_vasp_inputs.py --type relaxation --structure POSCAR

Input File Types

Calculation Types

• Relaxation: --type relaxation - Structural optimization
• Static: --type static - Single-point energy
• MD: --type md - Molecular dynamics
• Band: --type band - Band structure
• DOS: --type dos - Density of states

Parameter Reference

For detailed INCAR parameter descriptions, see references/incar-parameters.md.

Best Practices

1. Always check ENCUT matches pseudopotential recommendations
2. Verify k-point density is appropriate for system size
3. For metals, use appropriate smearing (ISMEAR = 1 or 2)
4. For insulators, use ISMEAR = 0 with small SIGMA
5. Set ISPIN = 2 for magnetic systems

Output

The generator creates:

• INCAR - Calculation parameters
• KPOINTS - k-point mesh
• POSCAR.template - Structure template (if no existing POSCAR)

POTCAR must be generated separately by concatenating pseudopotential files.