vasp-dft-executor - VASP DFT Calculation for Nanomaterial Property Prediction
Performs density functional theory calculations using VASP for electronic structure analysis and material property computation
Tags
Updated: 2026-02-14Typical Outputs
What this skill does
- generate input files
- optimize geometry
- calculate band structure
- analyze density of states
- compute formation energy
- predict optical properties
Inputs
- structure file
- calculation type
- exchange-correlation functional
- k-point density
- energy cutoff
Outputs
- total energy results
- bandgap values
- formation energy data
- optimized structure file
- electronic properties files
- convergence status
Requirements
- VASP software
- VASPKIT toolkit
- pymatgen library
- ASE package
- computational resources