Band Structure Tutorial

Learn how to visualize and analyze electronic band structures from DFT calculations.

Prerequisites

• A completed DFT band structure calculation (VASP, Quantum ESPRESSO, etc.)
• Output files: vasprun.xml, EIGENVAL, or HDF5 band data

Step 1: Load Band Data

Upload your band structure data through the Electronic Analysis pane.

Supported Formats

• VASP: vasprun.xml, EIGENVAL
• HDF5: .h5 files with band data arrays
• JSON: Pre-processed band structure JSON

Step 2: Configure the Plot

Setting the Fermi Level

The Fermi level is automatically detected from the calculation output. You can manually adjust it in the settings panel.

High-Symmetry Points

CatGo automatically labels high-symmetry points along the k-path. Custom labels can be set via the k-point configuration.

Step 3: Analyze Features

Band Gap Detection

The band gap (direct or indirect) is automatically calculated and displayed.

Orbital Projections

Enable orbital character overlay to see s, p, d contributions as colored fat bands.

D-Band Analysis

For transition metals, the d-band center and width are computed automatically.

Step 4: Export

Export the plot as SVG, PNG, or save the processed data as JSON for further analysis.

Related

• DOS Analysis — Complement band structure with density of states
• COHP Analysis — Bonding analysis from electronic structure
• Band Structure Module — API reference