Plotting¶

AlterSeeK-Path includes a band plotter for spin-resolved VASP band structures.

Basic Workflow¶

Generate KPOINTS_modified with alterseek-path.
Run the VASP band calculation.
Run VASPKIT task 211 to generate the reformatted band files.
Run:

alterseek-path bandplot

The optional shortcut command is equivalent:

alterseek-bandplot

Required Files¶

By default, the plotter reads the standard VASPKIT output filenames:

File	Source	Purpose
`KLABELS`	VASPKIT task `211`	k-point tick labels
`REFORMATTED_BAND_UP.dat`	VASPKIT task `211`	spin-up band data
`REFORMATTED_BAND_DW.dat`	VASPKIT task `211`	spin-down band data
`alterband.toml`	`alterseek-path`	optional plotting settings

The default output is:

alterband.png

To write PDF output:

alterseek-path bandplot -o alterband.pdf

Plot Settings¶

If a file named alterband.toml exists in the same directory, the band plotter uses it automatically. The main alterseek-path workflow writes this file after KPOINTS generation and records the detected lattice type when available.

A typical configuration is:

lattice_type = "hP2"
emin = -2
emax = 2
fig_width = 12
fig_height = 5
gap_width_inches = 0.05
split_panels = 0
output = "alterband.png"

Setting	Meaning
`lattice_type`	SeeK-path lattice key used for special interval shading
`emin`, `emax`	energy window in eV
`fig_width`, `fig_height`	figure size in inches
`gap_width_inches`	visual width of each `k\|k'` separator gap
`split_panels`	`0` for one panel, `2` or `3` for stacked panels
`output`	output image filename, usually `.png` or `.pdf`

Then run:

alterseek-path bandplot

Command-line options override the TOML file:

alterseek-path bandplot -o alterband.pdf

Energy Window And Files¶

Set the energy window from the command line:

alterseek-path bandplot --emin -3 --emax 3

Use explicit input filenames if your VASPKIT outputs have different names:

alterseek-path bandplot --klabels KLABELS --up REFORMATTED_BAND_UP.dat --down REFORMATTED_BAND_DW.dat

Special Interval Shading¶

When lattice_type is present, special path intervals are shaded light grey in the band plot. The main workflow writes this value automatically after KPOINTS generation. For direct plotting, set it manually, for example:

lattice_type = "oF3"

or pass it on the command line:

alterseek-path bandplot --lattice-type mC2

Split Panels¶

Use split panels for long paths that are difficult to read in one row:

split_panels = 2

or:

split_panels = 3

Use split_panels = 0 for one panel, 2 for two stacked panels, or 3 for three stacked panels. The split affects only rendering; it does not change KPOINTS or band data.

The same option can be passed from the command line:

alterseek-path bandplot --split-panels 2

Gap Width¶

gap_width_inches sets the full visual width of every k|k' separator gap. This keeps the printed separator size consistent across figures with different path lengths.

alterseek-path bandplot --gap-width-inches 0.04