Tutorial: Plotting plain electronic band structures
In this tutorial, we explain how to use DFT Hub to generate a plain electronic band structure plot. We use SrTiO3 as the example system.
Upload the electronic band structure files #
The first step is to upload the required files from your DFT simulation.
The upload panel indicates which files can be provided.
Not all files are mandatory; however, the file that contains the band information
is essential (for example, PROCAR is required for a VASP simulation).
In this section, you are also asked to provide the Fermi energy. If the Fermi energy
is given, the plot will automatically shift the energies so that the Fermi level is set to zero.
After selecting the files you can proceed by clicking on the Parse button.
Review generated EBS report cards #
After parsing, the page generates report cards that summarize key results. You can expect values such as bandgap, material type, Fermi value, lattice parameters, angles, volume, and density. If the simulation is spin-polarized and the bandgaps differ between channels, the reports include values for each spin channel.
If you want this report in different units, use the Units panel in the right sidebar.
Step 2: Generate a baseline band-structure plot #
Click Plot to render an initial plain-band figure. Use this first result as your baseline before refining limits and styling.
Step 3: Configure the Bandgap tile #
You can use the Bandgap tile to display the band-gap annotation directly on the electronic band-structure plot.
You can enable the annotation by selecting Show bandgap. You can use
Line style and Line length to control the separator lines, with
length options None, Partial, or Full. You can use
Fill style to set the region between the lines to None,
Hash, or Solid. In this tutorial, we use Solid line style,
Full line length, and Hash fill.
You can also enable Show arrow and Show value to show both the transition direction and the numeric gap value in the rendered figure.
Step 4: Limits #
Limits
To focus on a specific energy range, open Limits in the right sidebar. In this example, set the y-axis range from -6 eV to 8 eV.
You can also set x-limits by high-symmetry-point index: instead of exact k values, provide integers for the starting and ending high-symmetry points.
Click Plot again to update the figure with the zoomed-in window.
Navigation
Use the zoom sliders to focus on specific energy and k-point ranges. Drag slider handles to zoom in or out, and move the selected window to inspect different parts of the band structure.
Step 5: Customization and styling #
For axis, legend, font, colors, and other appearance controls, use the right sidebar and see the full settings reference in Plot Settings.
Step 6: Export the figure #
When your figure is ready, click the download button in the chart toolbar to export it. Use this to save a clean image for reports, slides, or publications.