Subplots

This page explains how to make subplots.

import wulfric
import numpy as np

cell = np.array(
    [
        [5.64, 0.00, 0.00],
        [0.00, 5.64, 0.00],
        [0.00, 0.00, 5.64],
    ]
)
atoms = {
    "names": ["Cl1", "Cl2", "Cl3", "Cl4", "Na1", "Na2", "Na3", "Na4"],
    "positions": np.array(
        [
            (0, 0, 0),
            (1 / 2, 1 / 2, 0),
            (1 / 2, 0, 1 / 2),
            (0, 1 / 2, 1 / 2),
            (1 / 2, 1 / 2, 1 / 2),
            (1 / 2, 0, 0),
            (0, 1 / 2, 0),
            (0, 0, 1 / 2),
        ]
    ),
}
spglib_data = wulfric.get_spglib_data(cell, atoms)

one and brillouin zone and k-path on another.

First difference from usual plot is at the moment of engine creation. One needs to specify the grid of the subplots

pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True, rows=1, cols=2)

Second change is at the moment of plotting. Every plot_... function can take two optional arguments row and col. They specify on which subplot to plot the data. Both start from 1. row=1, col=1 is top left subplot.

Plot original cell and atoms on the first row an first column

pe.plot_atoms(cell=cell, atoms=atoms, row=1, col=1, legend_label="original atoms")
pe.plot_cell(cell=cell, row=1, col=1, legend_label="original cell")

Then plot brillouin zone, k-path and k-points on the first row and second column

kp = wulfric.Kpoints.from_crystal(
    cell, atoms, spglib_data=spglib_data, convention="HPKOT"
)
prim_cell, _ = wulfric.crystal.get_primitive(cell, atoms, spglib_data=spglib_data)

pe.plot_brillouin_zone(
    cell=prim_cell,
    color="red",
    legend_label="Brillouin zone of the primitive cell",
    row=1,
    col=2,
)
pe.plot_kpath(kp=kp, legend_label="K-path", row=1, col=2)
pe.plot_kpoints(kp=kp, legend_label="K-points", row=1, col=2)

pe.show()