.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples\00-band_structure\plot_2d_bands.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_00-band_structure_plot_2d_bands.py: .. _ref_plotting_2d_bands: Plotting 2D band structure ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Plotting 2D band structure example. First, specify the data directory where the band structure data is located. .. code-block:: :caption: Downloading example data_dir = pyprocar.download_example(save_dir='', material='graphene', code='vasp', spin_calc_type='non-spin-polarized', calc_type='2d_bands') .. GENERATED FROM PYTHON SOURCE LINES 25-26 importing pyprocar and specifying local data_dir .. GENERATED FROM PYTHON SOURCE LINES 26-33 .. code-block:: Python import os import pyprocar data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands" .. GENERATED FROM PYTHON SOURCE LINES 34-36 Plain mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 36-50 .. code-block:: Python spins=[0] handler = pyprocar.BandStructure2DHandler(code='vasp', dirname=data_dir, fermi=-0.795606, apply_symmetry=False, ) handler.plot_band_structure(mode='plain', add_fermi_plane=True, bands=[3,4], fermi_plane_size=4, energy_lim=[-2.5,0.8], extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]], spins=spins) .. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_001.png :alt: plot 2d bands :srcset: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_001.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ---------------------------------------------------------------------------------------------------------- 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 , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass ---------------------------------------------------------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001 ---------------------------------------------------------------------------------------------------------- Z:\Anaconda\envs\pyprocar_6.1.10\lib\site-packages\pyvista\core\utilities\points.py:52: UserWarning: Points is not a float type. This can cause issues when transforming or applying filters. Casting to ``np.float32``. Disable this by passing ``force_float=False``. warnings.warn( .. GENERATED FROM PYTHON SOURCE LINES 51-53 Parametric mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 53-63 .. code-block:: Python atoms=[0,1] orbitals=[1,2,3] spins=[0] handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-0.795606,apply_symmetry=False) handler.plot_band_structure(mode='parametric', atoms=atoms, orbitals=orbitals, spins=spins) .. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_002.png :alt: plot 2d bands :srcset: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_002.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ---------------------------------------------------------------------------------------------------------- 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 , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass ---------------------------------------------------------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001 ---------------------------------------------------------------------------------------------------------- .. GENERATED FROM PYTHON SOURCE LINES 64-66 Property Projection mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 66-76 .. code-block:: Python handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-0.795606,apply_symmetry=False) handler.plot_band_structure(mode='property_projection', property_name='band_velocity', bands=[3,4], fermi_plane_size=4, scalar_bar_position_x=0.3, energy_lim=[-2.5,0.8], scalar_bar_title=r'Band Velocity ($\frac{m}{s}$)', add_fermi_plane=True,) .. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_003.png :alt: plot 2d bands :srcset: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_003.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ---------------------------------------------------------------------------------------------------------- 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 , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass ---------------------------------------------------------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001 ---------------------------------------------------------------------------------------------------------- ij,uvwabj->uvwabi Z:\Anaconda\envs\pyprocar_6.1.10\lib\site-packages\pyvista\core\utilities\points.py:52: UserWarning: Points is not a float type. This can cause issues when transforming or applying filters. Casting to ``np.float32``. Disable this by passing ``force_float=False``. warnings.warn( .. GENERATED FROM PYTHON SOURCE LINES 77-79 Spin Texture mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 79-99 .. code-block:: Python data_dir = os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi') atoms=[0] orbitals=[4,5,6,7,8] handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-1.1904,apply_symmetry=False) handler.plot_band_structure(mode='spin_texture', spin_texture=True, atoms=atoms, orbitals=orbitals, add_fermi_plane=True, fermi_plane_size=2, energy_lim=[-2,2], fermi_text_position=[0,0.5,0], scalar_bar_position_x=0.3, clip_brillouin_zone_factor=1, surface_clim=[-0.5,0.5]) .. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_004.png :alt: plot 2d bands :srcset: /examples/00-band_structure/images/sphx_glr_plot_2d_bands_004.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none ---------------------------------------------------------------------------------------------------------- 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 , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass ---------------------------------------------------------------------------------------------------------- WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001 ---------------------------------------------------------------------------------------------------------- .. rst-class:: sphx-glr-timing **Total running time of the script:** (2 minutes 13.131 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_2d_bands.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_2d_bands.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_2d_bands.py ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_