psi-qe-plotbands

What problem does it solve?

Provides a quick, reliable way to turn Quantum ESPRESSO bands.x XML output into publication-ready band structure plots, removing the manual steps of parsing XML, converting units, and aligning energies to the Fermi level.

Core Features & Use Cases

• Parses QE bands XML to extract k-point paths and eigenvalues and converts energies from Hartree to eV relative to the Fermi energy.
• Supports spin channels, custom high-symmetry k-point label strings, adjustable energy windows, and generates high-resolution PNG figures with vertical k-point markers.
• Use case: generate a labeled band-structure figure for a DFT calculation to include in a report or presentation, or to inspect spin-split bands during analysis.

Quick Start

Plot the band structure from bands/pwscf.xml with labels "G M K G", an energy window of -4 to 4 eV, and save the output as ws2_bands.png.