qe_unfolding

Official Resources

• GitHub: https://github.com/yw-choi/qe_unfolding
• License: MIT License

Overview

qe_unfolding is a Python tool for band structure unfolding from Quantum ESPRESSO supercell calculations, providing spectral weight calculation to recover primitive cell band structures.

Scientific domain: Band unfolding, Quantum ESPRESSO post-processing Target user community: QE users studying supercell systems

Capabilities (CRITICAL)

• Band Unfolding: Supercell to primitive cell unfolding
• QE Support: Native Quantum ESPRESSO support
• Spectral Weights: Calculate unfolding weights
• Effective Bands: Extract effective band structure

Key Strengths

• Quantum ESPRESSO native support
• Python implementation
• Spectral weight calculation
• Based on standard unfolding methodology

Inputs & Outputs

• Input formats: Quantum ESPRESSO output files
• Output data types: Unfolded band structures, spectral functions

Installation

git clone https://github.com/yw-choi/qe_unfolding.git

Limitations & Known Constraints

• QE-specific: Only works with Quantum ESPRESSO
• Wavefunction required: Needs QE wavefunction output
• Documentation: Limited compared to multi-code tools

Comparison with Other Tools

• vs banduppy: qe_unfolding QE-focused, banduppy multi-code
• vs easyunfold: easyunfold more automated workflow
• Unique strength: Native Quantum ESPRESSO unfolding support

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

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