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.
Step 1: 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 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 report card shows separate Spin ↑ and Spin ↓ bandgap entries.
If you want this report in different units, use the Units panel in the right sidebar.
| Bandgap | 1.78 eV |
| Type | Semiconductor |
| CBM | Γ (0, 0, 0) |
| VBM | R (1/2, 1/2, 1/2) |
| Direct | False |
| Fermi | 3.48 eV |
| a | 3.94 Å |
| b | 3.94 Å |
| c | 3.94 Å |
| α, β, γ | 90°, 90°, 90° |
| Volume | 61.26 ų |
| Density | 4.97 g/cm³ |
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 -5 eV to 8 eV.
You can also set x-limits by high-symmetry-point index: instead of exact k values, provide integer tick indices. In this example, set X min = 0 and X max = 5 to plot the range from Γ to X.
Click Plot again to update the figure with the zoomed-in window.
Step 5: Navigation #
Use the quick ribbon controls above the chart to manage interaction behavior while inspecting and presenting figures.
Dark Mode: toggle only the chart styling mode to view the same data in light and dark
figure themes without changing the rest of the page style.
To toggle page dark/light mode, use the top-right button:
/
.
Tooltip: control whether hover readouts and axis-pointer guides are shown. Tooltips are very helpful for inspecting projection contributions. While the axis pointer guides marks the exact x and y position you are of the mouse pointer.
Drag: enable click-and-drag panning of the current zoom window. Use this option to inspect adjacent regions without resetting the zoom.
Zoom Sliders: toggle the axis zoom sliders on or off for interactive zoom control.
Zoom Scroll: enable mouse scroll-wheel zoom interactions. For best results, hold Ctrl while scrolling. You can also hold Ctrl without enabling Zoom Scroll to quickly zoom in and out around the mouse focus.
Zoom Window: enable zooming into a specific rectangular region in a single action.
Step 6: 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 7: 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.
If you download SVG, the figure and element positions remain fully editable when opened in software such as Adobe Illustrator, Inkscape, or GIMP.
Step 8: Preserve the SVG text font appearance #
If you download an SVG and open it on another computer that does not have the same fonts, the text may fall back to default system fonts and look different.
To lock the typography, open the SVG in a graphics editor such as Adobe Illustrator, Inkscape, or GIMP, and convert text to paths/curves.
Keep an editable master copy before converting text, because path/curve text is no longer editable as normal text.