VQkit Documentation

Unified VASP + Quantum ESPRESSO Toolkit

VQkit (VASP and Quantum ESPRESSO Interface Kit) is a unified, file-based command-line toolkit designed to simplify the pre-processing and post-processing of density functional theory (DFT) calculations performed with VASP and Quantum ESPRESSO.

The toolkit provides a consistent interface for preparing input files, organizing computational workflows, checking convergence, analyzing electronic structures, processing charge-density data, evaluating molecular dynamics trajectories, preparing reaction pathways, and extracting application-specific materials properties.

What’s New in VQkit v1.2

VQkit v1.2 introduces orbital occupancy analysis for atom-resolved and orbital-resolved electron populations obtained by integrating projected density of states (PDOS). This includes s, p, and d orbital projections and spin-resolved results where available.

Getting Started

Versions & Installation

Tutorials

Pre-processing

Post-processing

Resources & Reference