Tutorials

This section provides step-by-step VQkit tutorials for common VASP and Quantum ESPRESSO workflows.

Each tutorial focuses on the practical sequence of files, menu choices, analysis steps, generated outputs, and scientific checks needed to complete a workflow successfully.

Start here

If you are new to VQkit, begin with:

• Input Generation — prepare calculation inputs for VASP and Quantum ESPRESSO.

Electronic-structure tutorials

• Band Structure — generate high-symmetry K-paths and analyze VASP/QE band structures.

• DOS and PDOS — analyze total DOS and atom/orbital-resolved PDOS.

• Work Function — evaluate surface work functions from electrostatic potential data.

Charge and bonding tutorials

• Charge-Density Difference — visualize charge-density-difference cube files using planar slices and planar averages.

• Electron Localization Function — analyze Electron Localization Function cube files.

• Bader Charge Analysis — run and interpret VASP Bader charge analysis.

Dynamics and reaction-path tutorials

• AIMD / Trajectory Analysis — analyze AIMD trajectories, MSD, diffusion, RDF, coordination, energy, and structural evolution.

• NEB / Transition-State Analysis — prepare and analyze nudged elastic band calculations.

Tutorial index

VQkit Tutorials

• Input Generation
• Band Structure
• DOS and PDOS
• Work Function
• Charge-Density Difference
• Electron Localization Function
• Bader Charge Analysis
• AIMD / Trajectory Analysis
• NEB / Transition-State Analysis