fold2Bloch-VASP

Official Resources

• GitHub: https://github.com/rubel75/fold2Bloch-VASP
• Publication: Phys. Rev. B 90, 115202 (2014)
• License: MIT License

Overview

fold2Bloch-VASP is a Fortran utility for unfolding supercell band structures from VASP calculations into primitive cell representation, computing effective band structures with Bloch spectral weights.

Scientific domain: Band unfolding, supercell calculations Target user community: VASP users studying defects, alloys, interfaces

Capabilities (CRITICAL)

• Band Unfolding: Supercell to primitive cell transformation
• Effective Band Structure: Primitive BZ representation
• Spectral Weights: Bloch character calculation
• Large Supercells: Efficient handling of complex systems

Key Strengths

• Fortran implementation (fast)
• VASP WAVECAR support
• Command-line interface
• Well-documented

Inputs & Outputs

• Input formats: VASP WAVECAR, POSCAR
• Output data types: Unfolded band structure data

Application Areas

• Alloy band structures
• Defect calculations
• Interface/heterostructure studies

Installation

git clone https://github.com/rubel75/fold2Bloch-VASP.git
cd fold2Bloch-VASP
make

Limitations & Known Constraints

• VASP-specific: Only processes VASP WAVECAR
• Compilation: Requires Fortran compiler
• Memory: WAVECAR loading needs sufficient RAM

Comparison with Other Tools

• vs easyunfold: fold2Bloch-VASP Fortran (fast), easyunfold Python (easier)
• vs BandUP: Different unfolding approaches
• vs VaspBandUnfolding: fold2Bloch-VASP compiled, VaspBandUnfolding Python
• Unique strength: Fast Fortran implementation, established methodology

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Developer: Oleg Rubel (McMaster)