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 = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-spin-polarized{os.sep}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)'>)