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DFT Calculation Methods & Utilities

Introduction

Welcome to the DFT Calculation Methods & Utilities repository. This project focuses on sharing First-Principles Calculation methods, scripts, and tutorials. It serves as a comprehensive toolkit for researchers and students working with Density Functional Theory (DFT).

🖥️ Supported Software

• VASP (Vienna Ab initio Simulation Package)
• CP2K
• Quantum ESPRESSO (QE)
• ABACUS
• OpenMX

✨ Key Features

1. Automated Modeling

Construction of complex crystal structures, surfaces, interfaces, and defects.

2. Input Generation

Automated generation of input files (INCAR, cp2k.inp) and pseudopotential matching.

3. Post-Processing

Band structure/DOS plotting and data extraction tools.

🚀 Usage

git clone [https://github.com/zenggs05/DFT.git](https://github.com/zenggs05/DFT.git)