vasp-input-generator

Generate VASP input files (INCAR, KPOINTS, POSCAR.template) for DFT tasks like relaxation, static, MD, band structure, and DOS calculations.

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

File	Description	Script Support
INCAR	Calculation parameters	Full generation
KPOINTS	k-point mesh	Full generation
POSCAR	Structure file	Template generation
POTCAR	Pseudopotentials	Guidance only

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.