Plotting¶

AlterSeeK-Path includes spin-resolved band plotters for VASP, Quantum ESPRESSO, and ABINIT.

Basic Workflow¶

Generate the k-path and plotting configuration with alterseek-path.
Run the band calculation and the code-specific post-processing described below.
Run:

alterseek-plot

alterseek-plot detects the code from the generated alterseek_plot_<code>.toml file. To choose the code explicitly, run:

alterseek-plot vasp
alterseek-plot qe
alterseek-plot abinit

VASP Band Plotting¶

Run VASPKIT task 211 after the VASP calculation to generate the reformatted band files, then use alterseek-plot or alterseek-plot vasp.

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
`alterseek_plot_vasp.toml`	`alterseek-path`	optional plotting settings

The default output is:

alterband.png

To write PDF output:

alterseek-plot vasp -o alterband.pdf

Plot Settings¶

alterseek-path creates alterseek_plot_vasp.toml and sets or updates lattice_type. The remaining settings are included as commented defaults; uncomment and change them as needed. Only --config and -o are available as command-line overrides.

lattice_type = "hP2"  # written by alterseek-path
klabels = "KLABELS"
up = "REFORMATTED_BAND_UP.dat"
down = "REFORMATTED_BAND_DW.dat"
emin = -2
emax = 2
fig_width = 12
fig_height = 5
gap_width_inches = 0.05
split_panels = 1
output = "alterband.png"
save_pdf = false

Setting	Meaning
`klabels`	VASPKIT label file
`up`, `down`	Spin-up/down VASPKIT band files
`lattice_type`	Enables lattice-aware label handling (e.g. repairing VASPKIT-truncated `oI2`/`oI3` labels)
`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, kept consistent across path lengths
`split_panels`	`1` for one panel, `2`/`3` for stacked panels (rendering only, doesn't change KPOINTS/band data)
`output`	Output image filename (`.png` or `.pdf`)
`save_pdf`	Also save a `.pdf` copy alongside `output`, if `output` isn't already a `.pdf`

Quantum ESPRESSO Band Plotting¶

The QE plotter reads user-named spin-up and spin-down bands.x .gnu files and the generated KPOINTS_alter_qe k-path file:

alterseek-plot qe

alterseek-path creates alterseek_plot_qe.toml with commented defaults. Uncomment the QE filenames and other settings as needed; only --config and -o are available as command-line overrides.

band_up = "band_up.gnu"  # replace with your spin-up bands.x .gnu file
band_down = "band_down.gnu"  # replace with your spin-down bands.x .gnu file
kpoints_qe = "KPOINTS_alter_qe"
fermi_ev = 0.0  # replace with the Fermi energy from the QE output file
emin = -2
emax = 2
fig_width = 12
fig_height = 5
gap_width_inches = 0.05
split_panels = 1
output = "alterband_qe.png"
save_pdf = false

Setting	Meaning
`band_up`, `band_down`	Spin-up/down `bands.x` `.gnu` files
`kpoints_qe`	The `K_POINTS crystal_b` k-path file written by `alterseek-path`
`fermi_ev`	Fermi energy in eV subtracted from the `.gnu` energies
`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, kept consistent across path lengths
`split_panels`	`1` for one panel, `2`/`3` for stacked panels
`output`	Output image filename (`.png` or `.pdf`)
`save_pdf`	Also save a `.pdf` copy alongside `output`, if `output` isn't already a `.pdf`

ABINIT Band Plotting¶

The ABINIT plotter reads the plain-text _EIG output and generated KPOINTS_alter_abinit k-path file:

alterseek-plot abinit

The plotter converts _EIG energies from Hartree to eV, obtains the Fermi level from abo, and computes path distance from the submitted structure's reciprocal lattice. Set fermi_ev only when the .abo file is unavailable.

alterseek-path creates alterseek_plot_abinit.toml and records the submitted structure. The remaining settings are included as commented defaults; uncomment and change them as needed. Only --config and -o are available as command-line overrides.

structure = "POSCAR"  # written by alterseek-path
eig = "EIG"  # replace with your ABINIT _EIG file
kpoints_abinit = "KPOINTS_alter_abinit"
abo = "abo"  # replace with your ABINIT .abo output file
emin = -2
emax = 2
fig_width = 12
fig_height = 5
gap_width_inches = 0.05
split_panels = 1
output = "alterband_abinit.png"
save_pdf = false

Setting	Meaning
`eig`	ABINIT `_EIG` file (plain text, Hartree, both spin channels)
`kpoints_abinit`	The `kptopt`/`ndivk`/`kptbounds` k-path file written by `alterseek-path`
`structure`	Submitted POSCAR/`.vasp`, `.cif`, or `.mcif` structure used to build the reciprocal lattice for the k-path distance
`abo`	ABINIT output used to read the Fermi level
`fermi_ev`	Manual Fermi-level override in eV; takes priority over `abo`
`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, kept consistent across path lengths
`split_panels`	`1` for one panel, `2`/`3` for stacked panels
`output`	Output image filename (`.png` or `.pdf`)
`save_pdf`	Also save a `.pdf` copy alongside `output`, if `output` isn't already a `.pdf`