vasp_unfold

Official Resources

• GitHub: https://github.com/tomkeus/vasp_unfold
• License: MIT License

Overview

vasp_unfold is a Python tool for unfolding VASP band structures using PROCAR files with phase information (LORBIT=12), providing spectral weight calculation for supercell systems.

Scientific domain: Band unfolding, VASP post-processing Target user community: VASP users with PROCAR-based workflows

Capabilities (CRITICAL)

• PROCAR-based Unfolding: Uses projected character data
• Phase Information: Requires LORBIT=12
• Fractional Translations: Handles supercell translations
• Spectral Weights: Calculate unfolding weights

Key Strengths

• PROCAR file parsing
• Phase-aware unfolding
• Command-line interface

Requirements

• VASP calculation with LORBIT=12
• PROCAR file with phase information

Usage

vasp_unfold PROCAR

Installation

git clone https://github.com/tomkeus/vasp_unfold.git
cd vasp_unfold
pip install -e .

Limitations & Known Constraints

• LORBIT=12 required: Needs VASP phase information in PROCAR
• PROCAR-based: Different approach from WAVECAR-based tools
• VASP-specific: Only works with VASP output

Comparison with Other Tools

• vs easyunfold: vasp_unfold PROCAR-based, easyunfold WAVECAR-based
• vs fold2Bloch: Different input requirements (PROCAR vs WAVECAR)
• Unique strength: PROCAR-based unfolding with phase information

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Target Code: VASP