VASP-Tools

VASP-Tools is a collection of Python scripts designed to streamline various tasks related to the Vienna Ab initio Simulation Package (VASP). These tools are intended for researchers and engineers who work with VASP for materials science simulations and require efficient and automated post-processing and analysis.

Repository Contents

This repository contains the following scripts:

1. VASP_Setup.py

• Purpose: Automates the setup of VASP calculations by generating the necessary input files.
• Usage: This script can be used to prepare input files for different types of VASP calculations, including standard, surface, and supercell setups.

2. VASP_PostProcessing.py

• Purpose: Facilitates the post-processing of VASP output files, extracting key data such as energies, forces, and other relevant physical properties.
• Usage: This script can be used after VASP runs to analyze the results and prepare data for further analysis or publication.

3. VASP_Analyzer.py

• Purpose: Provides comprehensive analysis of VASP output files, including the calculation of electronic properties, DOS (Density of States), and band structure.
• Usage: This script is used to extract and plot electronic properties from the VASP output files.

4. dos_analyzer.py

• Purpose: Specifically designed to analyze the Density of States (DOS) from VASP output.
• Usage: Use this script to plot and interpret the DOS results from your VASP simulations.

5. diffusion_analyzer.py

• Purpose: Analyzes diffusion properties from VASP molecular dynamics (MD) simulations.
• Usage: This script helps in calculating diffusion coefficients and visualizing atomic trajectories.

6. stability_analyzer.py

• Purpose: Assesses the thermodynamic stability of materials using VASP outputs.
• Usage: It can calculate formation energies, phase diagrams, and other stability-related properties.

7. locpot_analyzer.py

• Purpose: Analyzes the local potential data from VASP output files.
• Usage: This script can be used to understand the electrostatic potential distribution in your system.

8. surface_maker.py

• Purpose: Generates surface models from bulk structures for VASP surface calculations.
• Usage: It can create various surface orientations and slab models for surface science studies.

9. supercell_maker.py

• Purpose: Creates supercells from a given unit cell structure.
• Usage: This script is useful for preparing larger simulation cells for defect studies, or for modeling extended systems.

10. job_monitor.py

• Purpose: Monitors VASP jobs running on a cluster.
• Usage: This script checks the status of running jobs and can send alerts or notifications upon completion or failure.

Getting Started

1. Clone the repository:

   git clone https://github.com/yourusername/VASP-Tools.git
   cd VASP-Tools