dvcrn 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
| 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
- Always check
ENCUTmatches pseudopotential recommendations - Verify k-point density is appropriate for system size
- For metals, use appropriate smearing (
ISMEAR = 1or2) - For insulators, use
ISMEAR = 0with smallSIGMA - Set
ISPIN = 2for magnetic systems
Output
The generator creates:
INCAR- Calculation parametersKPOINTS- k-point meshPOSCAR.template- Structure template (if no existing POSCAR)
POTCAR must be generated separately by concatenating pseudopotential files.