Density of States¶

Plot total and projected density of states from vasprun.xml with orbital resolution, adaptive legends, and gradient fills.

valyte dos [path/to/vasprun.xml] [options]

The path can be a positional argument, passed via --vasprun, or omitted to use the current directory.

Combine with band structure

For a complete electronic structure analysis, pair your DOS plot with a band structure. Both read from the same vasprun.xml.

Options¶

Option	Default	Description
`-e`, `--elements`	all	Elements/orbitals to plot (see formats below)
`--xlim`	`-6 6`	Energy range in eV
`--ylim`	auto	DOS range
`--scale`	`1.0`	Divide all DOS values by this factor (zoom in on small features)
`--fermi`	off	Draw a dashed vertical line at the Fermi level (E = 0)
`--pdos`	off	Show only projected DOS (hide total DOS)
`--legend-cutoff`	`0.10`	Hide the legend if the max PDOS contribution is below this fraction of total
`-o`, `--output`	`valyte_dos.png`	Output filename
`--font`	`Arial`	Font family: `Arial`, `Helvetica`, `Times New Roman`
`--save-data`	off	Save DOS data to `valyte_dos.dat`

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¶

# All orbitals for all elements (default)
valyte dos

# Total PDOS for specific elements
valyte dos -e Fe O

# Specific orbitals only
valyte dos -e "Fe(d)" "O(p)"

# Fe total PDOS alongside Fe d-orbital
valyte dos -e Fe "Fe(d)"

# Custom path, energy range, Fermi line, output
valyte dos ./vasp_run --xlim -5 5 --fermi -o my_dos.png

# Show only projected DOS, no total DOS
valyte dos --pdos -e Fe O

# Scale down a very tall DOS
valyte dos --scale 3 --ylim 0 10

# Save raw data alongside the plot
valyte dos -e Fe O --save-data

Exported data format (`valyte_dos.dat`)¶

A plain-text, whitespace-delimited file with one row per energy point:

# Energy(eV)  Total_up  Fe_up  O_up  ...
-6.000000  0.000000  0.000000  0.000000  ...
...

Energy(eV) — energy relative to the VBM (E = 0)
Total_up — total DOS spin-up channel
Total_dn — total DOS spin-down channel (spin-polarized calculations only)
Remaining columns are one per plotted element/orbital (e.g. Fe_up, Fe(d)_up) matching exactly what is shown in the plot
Spin-down columns are labeled _dn and appear immediately after their _up counterpart

Smart features¶

Adaptive legend : If the maximum PDOS contribution across all plotted species is below the --legend-cutoff threshold (default 10% of the total DOS peak), the legend is automatically hidden to avoid cluttering a flat plot. See FAQ → Legend is not showing if you need to adjust this.

Gradient fill : Peaks are filled with a smooth gradient tied to the line color, giving plots a clean publication aesthetic.

Orbital-resolved by default : When no -e flag is given, Valyte plots all available elements broken down by s, p, d (and f if present) orbitals automatically.