Plotting bandsdosplot

This example illustrates how to utilize various configurations for plotting both band structures and density of states (DOS) side by side using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the bandsdosplot function.

Preparation

Before diving into plotting, we need to download the example files. Use the following code to do this. Once downloaded, specify the bands_dir and dos_dir to point to the location of the downloaded data.

Downloading example

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

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

import os

import pyprocar

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

# Section 1: Plain Mode with Default Settings
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to plot both band structures and DOS side by side using default settings.
# The keywords that work for `bandsplot` and `dosplot` will also work in `bandsdosplot`.
# These keyword arguments can be set in `bands_settings` and `dos_settings` as demonstrated below.
#


bands_settings = {
    "mode": "plain",
    "fermi": 5.599480,  # This will overide the default fermi value found in bands directory
    "dirname": bands_dir,
}

dos_settings = {
    "mode": "plain",
    "fermi": 5.599480,  # This will overide the default fermi value found in dos directory
    "dirname": dos_dir,
}

pyprocar.bandsdosplot(
    code="vasp",
    bands_settings=bands_settings,
    dos_settings=dos_settings,
)

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.3.2 created on Jun 10th, 2021

Please cite:
 Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
 PyProcar: A Python library for electronic structure pre/post-processing.,
 Computer Physics Communications 251 (2020):107080.


Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah


            ----------------------------------------------------------------------------------------------------------
            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 a configuration file.
            You can change these configurations by passing the keyword argument to the function
            To print a list of plot options set print_plot_opts=True

            Here is a list modes : plain , parametric , parameteric_line , stack , stack_orbitals , stack_species , overlay , overlay_orbitals , overlay_species
            --------------------------------------------------------

(<Figure size 1650x550 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>, <Axes: xlabel='DOS'>)

# Section 2: Customizing Bands and DOS Plots
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to customize the appearance of both the band structures and DOS plots.
# We'll adjust the colormap, color limits, Fermi line properties, and other settings.
#

bands_settings = {
    "mode": "scatter",
    "dirname": bands_dir,
    "fermi": 5.599480,  # This will overide the default fermi value found in bands directory
    "atoms": [0],
    "orbitals": [4, 5, 6, 7, 8],
    "cmap": "viridis",
    "clim": [0, 1],
    "fermi_color": "red",
    "fermi_linestyle": "--",
    "fermi_linewidth": 2.0,
}

dos_settings = {
    "mode": "parametric",
    "dirname": dos_dir,
    "fermi": 5.599480,  # This will overide the default fermi value found in dos directory
    "atoms": [0],
    "orbitals": [4, 5, 6, 7, 8],
    "cmap": "viridis",
    "clim": [0, 1],
    "marker": ["v", "o"],
    "markersize": [10, 5],
}

pyprocar.bandsdosplot(
    code="vasp",
    bands_settings=bands_settings,
    dos_settings=dos_settings,
)

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.3.2 created on Jun 10th, 2021

Please cite:
 Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
 PyProcar: A Python library for electronic structure pre/post-processing.,
 Computer Physics Communications 251 (2020):107080.


Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah


            ----------------------------------------------------------------------------------------------------------
            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 a configuration file.
            You can change these configurations by passing the keyword argument to the function
            To print a list of plot options set print_plot_opts=True

            Here is a list modes : plain , parametric , parameteric_line , stack , stack_orbitals , stack_species , overlay , overlay_orbitals , overlay_species
            --------------------------------------------------------

(<Figure size 1650x550 with 3 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>, <Axes: xlabel='DOS'>)

# Section 3: Adjusting Figure Size and DPI
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to adjust the overall figure size and dots per inch (DPI) for the combined plot.
#

bands_settings = {"mode": "scatter", "dirname": bands_dir}

dos_settings = {"mode": "parametric", "dirname": dos_dir}

pyprocar.bandsdosplot(
    code="vasp",
    bands_settings=bands_settings,
    dos_settings=dos_settings,
    figure_size=(12, 7),
    dpi=300,
)

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.3.2 created on Jun 10th, 2021

Please cite:
 Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
 PyProcar: A Python library for electronic structure pre/post-processing.,
 Computer Physics Communications 251 (2020):107080.


Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah


            ----------------------------------------------------------------------------------------------------------
            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
            ----------------------------------------------------------------------------------------------------------


            WARNING : `fermi` is not set! Set `fermi={value}`. The plot did not shift the bands by the Fermi energy.
            ----------------------------------------------------------------------------------------------------------


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

            Here is a list modes : plain , parametric , parameteric_line , stack , stack_orbitals , stack_species , overlay , overlay_orbitals , overlay_species
            --------------------------------------------------------

            WARNING : `fermi` is not set! Set `fermi={value}`. The plot did not shift the energy by the Fermi energy.
            ----------------------------------------------------------------------------------------------------------


(<Figure size 1650x550 with 3 Axes>, <Axes: xlabel='K vector', ylabel='E (eV)'>, <Axes: xlabel='DOS'>)