Combined Band Structure & DOS¶
Plot the electronic band structure and the projected density of states (PDOS) side-by-side with aligned energy axes (\(E - E_F\)).
The path can be a positional argument, passed via --vasprun, or omitted to use the current directory.
No Total DOS
In accordance with publication best practices, the total density of states is never plotted in the combined side-by-side view. Only the element- or orbital-projected contributions (PDOS) are shown on the right-hand panel.
Options¶
| Option | Default | Description |
|---|---|---|
--dos |
same as band | Path to vasprun.xml or directory for DOS data (if different from band structure) |
-e, --elements |
all | Elements/orbitals to plot in the DOS panel |
--ylim |
-4 4 |
Shared energy range in eV (shared Y-axis limits) |
--scale |
1.0 |
Divide all DOS values by this factor (zoom in on small features) |
--fermi |
off | Draw a dashed horizontal line at the Fermi level (E = 0) |
--legend-cutoff |
0.10 |
Hide the legend if the max PDOS contribution is below this fraction of total |
-o, --output |
valyte_combined.png |
Output filename |
--font |
Arial |
Font family: Arial, Helvetica, Times New Roman |
--width |
3.2 |
Plot width in inches |
--height |
3.2 |
Plot height in inches |
--format |
from -o extension |
Output figure format: png, pdf, or svg |
--save-data |
off | Save both band and DOS data to text files |
--spin-resolved |
off | Plot spin-up/spin-down channels in distinct colors |
--no-bold |
off | Use normal font weight and thinner lines/ticks (scientific style) |
Element and orbital formats¶
The -e / --elements flag accepts a mix of formats in a single command:
| Format | Example | Plots |
|---|---|---|
| Element | Fe |
Total PDOS for Fe (all orbitals summed) |
| Orbital | Fe(d) or Fe:d |
Only the d-orbital contribution of Fe |
| Multiple | -e Fe O |
Total PDOS for Fe and O |
| Mixed | -e Fe "Fe(d)" |
Fe total and Fe d-orbital on the same plot |
Examples¶
# Side-by-side plot of band structure and element-projected DOS (default)
valyte combined
# Custom energy range, Fermi line, and output filename
valyte combined --ylim -3 3 --fermi -o band_dos_combined.png
# Show specific elements/orbitals in the DOS panel
valyte combined -e "Bi(p)" "O(p)"
# Plot spin-up/spin-down channels in distinct colors
valyte combined --spin-resolved
# Save raw band structure and DOS data alongside the plot
valyte combined --save-data
Exported data format¶
When using --save-data, two separate files are written:
valyte_combined_band.dat:- Contains the band structure energies relative to Fermi level (or VBM) along the cumulative \(k\)-path.
-
Headers contain \(k\)-point labels and distances.
-
valyte_combined_dos.dat: - Contains the energy coordinates and the selected projected density of states (PDOS) columns for the right panel.