.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples\02-bands_dos\plot_bandsdosplot_configurations.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_examples_02-bands_dos_plot_bandsdosplot_configurations.py: .. _ref_plot_bandsdosplot_configurations: 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. .. code-block:: :caption: 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') .. GENERATED FROM PYTHON SOURCE LINES 28-35 .. code-block:: Python import os import pyprocar bands_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" dos_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-spin-polarized{os.sep}dos" .. GENERATED FROM PYTHON SOURCE LINES 36-63 .. code-block:: Python # 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, ) .. image-sg:: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_001.png :alt: plot bandsdosplot configurations :srcset: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_001.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ____ ____ | _ \ _ _| _ \ _ __ ___ ___ __ _ _ __ | |_) | | | | |_) | '__/ _ \ / __/ _` | '__| | __/| |_| | __/| | | (_) | (_| (_| | | |_| \__, |_| |_| \___/ \___\__,_|_| |___/ A Python library for electronic structure pre/post-processing. Version 6.2.0 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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, , ) .. GENERATED FROM PYTHON SOURCE LINES 64-102 .. code-block:: Python # 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, ) .. image-sg:: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_002.png :alt: plot bandsdosplot configurations :srcset: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_002.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ____ ____ | _ \ _ _| _ \ _ __ ___ ___ __ _ _ __ | |_) | | | | |_) | '__/ _ \ / __/ _` | '__| | __/| |_| | __/| | | (_) | (_| (_| | | |_| \__, |_| |_| \___/ \___\__,_|_| |___/ A Python library for electronic structure pre/post-processing. Version 6.2.0 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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, , ) .. GENERATED FROM PYTHON SOURCE LINES 103-127 .. code-block:: Python # 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 ) .. image-sg:: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_003.png :alt: plot bandsdosplot configurations :srcset: /examples/02-bands_dos/images/sphx_glr_plot_bandsdosplot_configurations_003.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ____ ____ | _ \ _ _| _ \ _ __ ___ ___ __ _ _ __ | |_) | | | | |_) | '__/ _ \ / __/ _` | '__| | __/| |_| | __/| | | (_) | (_| (_| | | |_| \__, |_| |_| \___/ \___\__,_|_| |___/ A Python library for electronic structure pre/post-processing. Version 6.2.0 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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- WARNING : `fermi` is not set! Set `fermi={value}`. The plot did not shift the energy by the Fermi energy. ---------------------------------------------------------------------------------------------------------- (
, , ) .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.971 seconds) .. _sphx_glr_download_examples_02-bands_dos_plot_bandsdosplot_configurations.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_bandsdosplot_configurations.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_bandsdosplot_configurations.py ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_