.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples\03-fermi2d\plot_fermi2d.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_03-fermi2d_plot_fermi2d.py: .. _ref_plotting_fermi2d: Plotting fermi2d ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Plotting fermi2d example. First download the example files with the code below. Then replace data_dir below. .. code-block:: :caption: Downloading example data_dir = pyprocar.download_example(save_dir='', material='Fe', code='vasp', spin_calc_type='spin-polarized-colinear', calc_type='fermi') .. GENERATED FROM PYTHON SOURCE LINES 24-25 importing pyprocar and specifying local data_dir .. GENERATED FROM PYTHON SOURCE LINES 25-31 .. code-block:: Python import os import pyprocar data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}spin-polarized-colinear{os.sep}fermi" .. GENERATED FROM PYTHON SOURCE LINES 32-36 Plain mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 36-43 .. code-block:: Python pyprocar.fermi2D(code = 'vasp', mode='plain', fermi=5.590136, dirname=data_dir) .. image-sg:: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_001.png :alt: plot fermi2d :srcset: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_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 dirname : Z:\Research Projects\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi bands : None atoms : None orbitals : None spin comp. : None energy : None rot. symmetry : 1 origin (trasl.) : [0, 0, 0] rotation : [0, 0, 0, 1] save figure : None spin_texture : False -------------------------------------------------------- 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 , plain_bands , parametric -------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01 ---------------------------------------------------------------------------------------------------------- _____________________________________________________ Useful band indices for spin-0 : [2 3 4 5] Useful band indices for spin-1 : [2 3] .. GENERATED FROM PYTHON SOURCE LINES 44-48 plain_bands mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 48-59 .. code-block:: Python pyprocar.fermi2D(code = 'vasp', mode='plain_bands', add_legend=True, fermi=5.590136, dirname=data_dir) .. image-sg:: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_002.png :alt: plot fermi2d :srcset: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_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 dirname : Z:\Research Projects\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi bands : None atoms : None orbitals : None spin comp. : None energy : None rot. symmetry : 1 origin (trasl.) : [0, 0, 0] rotation : [0, 0, 0, 1] save figure : None spin_texture : False -------------------------------------------------------- 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 , plain_bands , parametric -------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01 ---------------------------------------------------------------------------------------------------------- _____________________________________________________ Useful band indices for spin-0 : [2 3 4 5] Useful band indices for spin-1 : [2 3] .. GENERATED FROM PYTHON SOURCE LINES 60-64 parametric mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 64-79 .. code-block:: Python atoms=[0] orbitals=[4,5,6,7,8] spins=[0,1] pyprocar.fermi2D(code = 'vasp', mode='parametric', atoms=atoms, orbitals=orbitals, spins=spins, dirname=data_dir, fermi=5.590136, spin_texture=False) .. image-sg:: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_003.png :alt: plot fermi2d :srcset: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_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 dirname : Z:\Research Projects\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi bands : None atoms : [0] orbitals : [4, 5, 6, 7, 8] spin comp. : [0, 1] energy : None rot. symmetry : 1 origin (trasl.) : [0, 0, 0] rotation : [0, 0, 0, 1] save figure : None spin_texture : False -------------------------------------------------------- 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 , plain_bands , parametric -------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01 ---------------------------------------------------------------------------------------------------------- _____________________________________________________ Useful band indices for spin-0 : [2 3 4 5] Useful band indices for spin-1 : [2 3] .. GENERATED FROM PYTHON SOURCE LINES 80-86 Selecting band indices +++++++++++++++++++++++++++++++++++++++ You can specify specfic bands with the band indices keyword. band_indices will be a list of list that contain band indices to plot for a given spin. Below I only plot bands 6 and 7 for spin 0 Also you can specify the colors of the bands as well with band_colors .. GENERATED FROM PYTHON SOURCE LINES 86-94 .. code-block:: Python band_indices = [[4,5],[]] band_colors = [['blue','navy'], []] pyprocar.fermi2D(code = 'vasp', mode='plain_bands', band_indices = band_indices, band_colors=band_colors, add_legend=True, fermi=5.590136, dirname=data_dir) .. image-sg:: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_004.png :alt: plot fermi2d :srcset: /examples/03-fermi2d/images/sphx_glr_plot_fermi2d_004.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 dirname : Z:\Research Projects\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi bands : [[4, 5], []] atoms : None orbitals : None spin comp. : None energy : None rot. symmetry : 1 origin (trasl.) : [0, 0, 0] rotation : [0, 0, 0, 1] save figure : None spin_texture : False -------------------------------------------------------- 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 , plain_bands , parametric -------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01 ---------------------------------------------------------------------------------------------------------- _____________________________________________________ Useful band indices for spin-0 : [2 3 4 5] Useful band indices for spin-1 : [2 3] .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.691 seconds) .. _sphx_glr_download_examples_03-fermi2d_plot_fermi2d.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_fermi2d.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_fermi2d.py ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_