Plotting band structure

Plotting band structure example.

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

Downloading example

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

importing pyprocar and specifying local data_dir

import os

import pyprocar

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

Plain mode

pyprocar.bandsplot(code="vasp", mode="plain", fermi=5.599480, dirname=data_dir)

            ----------------------------------------------------------------------------------------------------------
            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 1 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

Parametric mode

For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:’atomic_projections’

atoms = [0]
orbitals = [4, 5, 6, 7, 8]
spins = [0]

pyprocar.bandsplot(
    code="vasp",
    mode="parametric",
    fermi=5.599480,
    atoms=atoms,
    orbitals=orbitals,
    spins=spins,
    dirname=data_dir,
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

parametric_linemode

For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:’atomic_projections’

atoms = [0]
orbitals = [4, 5, 6, 7, 8]
spins = [0]

pyprocar.bandsplot(
    code="vasp",
    mode="parametric",
    fermi=5.599480,
    atoms=atoms,
    orbitals=orbitals,
    spins=spins,
    dirname=data_dir,
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

Scatter mode

atoms = [0]
orbitals = [4, 5, 6, 7, 8]
spins = [0]

pyprocar.bandsplot(
    code="vasp",
    mode="scatter",
    fermi=5.599480,
    atoms=atoms,
    orbitals=orbitals,
    spins=spins,
    dirname=data_dir,
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

overlay_species mode

orbitals = [4, 5, 6, 7, 8]
spins = [0]

pyprocar.bandsplot(
    code="vasp",
    mode="overlay_species",
    fermi=5.599480,
    orbitals=orbitals,
    spins=spins,
    dirname=data_dir,
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

overlay_orbtials mode

atoms = [0]
spins = [0]
pyprocar.bandsplot(
    code="vasp",
    mode="overlay_orbitals",
    fermi=5.599480,
    atoms=atoms,
    spins=spins,
    dirname=data_dir,
)

            ----------------------------------------------------------------------------------------------------------
            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 4 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

overlay mode

items = {"Fe": [4, 5, 6, 7, 8]}
pyprocar.bandsplot(
    code="vasp", mode="overlay", fermi=5.599480, items=items, dirname=data_dir
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

overlay mode by orbital names

items = {"Fe": ["p", "d"]}
pyprocar.bandsplot(
    code="vasp", mode="overlay", fermi=5.599480, items=items, dirname=data_dir
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)