vasp-input-generator
# VASP Input Generator
Generate complete VASP input files for density functional theory calculations.
## Quick Start
For a standard structural optimization:
```bash
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](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.
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