Comparing band structures

Comparing band structures example.

First download the example files with the code below. Then replace data_dir below.

Downloading example

 vasp_data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='vasp',
                             spin_calc_type='non-spin-polarized',
                             calc_type='bands')

 qe_data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='qe',
                             spin_calc_type='non-spin-polarized',
                             calc_type='bands')

importing pyprocar and specifying local data_dir

import os

import pyprocar

vasp_data_dir = os.path.join(
    pyprocar.utils.DATA_DIR, "examples", "Fe", "vasp", "non-spin-polarized", "bands"
)
qe_data_dir = os.path.join(
    pyprocar.utils.DATA_DIR, "examples", "Fe", "qe", "non-spin-polarized", "bands"
)

When show is equal to False, bandsplot will return a maplotlib.Figure and maplotlib.axes.Axes object

fig, ax = pyprocar.bandsplot(
    code="vasp",
    dirname=vasp_data_dir,
    mode="parametric",
    fermi=5.599480,
    elimit=[-5, 5],
    orbitals=[4, 5, 6, 7, 8],
    show=False,
)
pyprocar.bandsplot(
    code="qe",
    dirname=qe_data_dir,
    mode="plain",
    fermi=18.2398,
    elimit=[-5, 5],
    color="k",
    ax=ax,
    show=True,
)

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------


            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------


(<Figure size 900x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)