.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples\01-dos\plot_spin_polarized_dos.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_01-dos_plot_spin_polarized_dos.py: .. _ref_plotting_spin_polarized_dos: Plotting spin-polarized density of states ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Plotting spin-polarized density of states 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='dos') .. GENERATED FROM PYTHON SOURCE LINES 24-25 importing pyprocar and specifying local data_dir .. GENERATED FROM PYTHON SOURCE LINES 25-30 .. 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}dos" .. GENERATED FROM PYTHON SOURCE LINES 31-36 Plain mode +++++++++++++++++++++++++++++++++++++++ When the calculation is a spin-polarized calculation. There are few more features features bandsplot can do. The default settings bandsplot will plot the spin-up and spin-down bands on the same plot. .. GENERATED FROM PYTHON SOURCE LINES 36-42 .. code-block:: Python pyprocar.dosplot( code='vasp', mode='plain', fermi=5.590136, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_001.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. GENERATED FROM PYTHON SOURCE LINES 43-46 The line-styles or line-colors, these may be changed in the ebs section in the :doc:'pyprocar/utils/default_settings.ini' file. The keyword spins can also be used to select which spin bands to plot .. GENERATED FROM PYTHON SOURCE LINES 46-55 .. code-block:: Python spins = [1] pyprocar.dosplot( code='vasp', mode='plain', fermi=5.590136, clim=[0,1], spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_002.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. GENERATED FROM PYTHON SOURCE LINES 56-63 Parametric mode +++++++++++++++++++++++++++++++++++++++ For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:'atomic_projections' .. GENERATED FROM PYTHON SOURCE LINES 63-77 .. code-block:: Python atoms=[0] orbitals=[4,5,6,7,8] spins=[0,1] pyprocar.dosplot( code='vasp', mode='parametric', fermi=5.590136, atoms=atoms, orbitals=orbitals, clim=[0,1], spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_003.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. GENERATED FROM PYTHON SOURCE LINES 78-85 parametric_line mode +++++++++++++++++++++++++++++++++++++++ For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:'atomic_projections' .. GENERATED FROM PYTHON SOURCE LINES 85-101 .. code-block:: Python atoms=[0] orbitals=[4,5,6,7,8] spins=[0,1] pyprocar.dosplot( code='vasp', mode='parametric_line', fermi=5.590136, atoms=atoms, orbitals=orbitals, clim=[0,1], spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_004.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. GENERATED FROM PYTHON SOURCE LINES 102-107 stack_species mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 107-118 .. code-block:: Python orbitals=[4,5,6,7,8] spins=[0,1] pyprocar.dosplot( code='vasp', mode='stack_species', fermi=5.590136, orbitals=orbitals, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_005.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_005.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- The plot only considers orbitals [4, 5, 6, 7, 8] (
, ) .. GENERATED FROM PYTHON SOURCE LINES 119-124 stack_orbtials mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 124-136 .. code-block:: Python atoms=[0] spins=[0,1] pyprocar.dosplot( code='vasp', mode='stack_orbitals', fermi=5.590136, atoms=atoms, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_006.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_006.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- The plot only considers atoms ['Fe'] (
, ) .. GENERATED FROM PYTHON SOURCE LINES 137-142 stack mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 142-154 .. code-block:: Python items={'Fe':[4,5,6,7,8]} spins=[0,1] pyprocar.dosplot( code='vasp', mode='stack', fermi=5.590136, items=items, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_007.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_007.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. GENERATED FROM PYTHON SOURCE LINES 155-160 overlay_species mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 160-171 .. code-block:: Python orbitals=[4,5,6,7,8] spins=[0,1] pyprocar.dosplot( code='vasp', mode='overlay_species', fermi=5.590136, orbitals=orbitals, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_008.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_008.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- The plot only considers orbitals [4, 5, 6, 7, 8] (
, ) .. GENERATED FROM PYTHON SOURCE LINES 172-177 overlay_orbtials mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 177-189 .. code-block:: Python atoms=[0] spins=[0,1] pyprocar.dosplot( code='vasp', mode='overlay_orbitals', fermi=5.590136, atoms=atoms, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_009.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_009.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- The plot only considers atoms ['Fe'] (
, ) .. GENERATED FROM PYTHON SOURCE LINES 190-195 overlay mode +++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 195-205 .. code-block:: Python items={'Fe':[4,5,6,7,8]} spins=[0,1] pyprocar.dosplot( code='vasp', mode='overlay', fermi=5.590136, items=items, spins=spins, dirname=data_dir) .. image-sg:: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_010.png :alt: plot spin polarized dos :srcset: /examples/01-dos/images/sphx_glr_plot_spin_polarized_dos_010.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 , parametric_line , stack , stack_orbitals , stack_species -------------------------------------------------------- (
, ) .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 3.222 seconds) .. _sphx_glr_download_examples_01-dos_plot_spin_polarized_dos.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_spin_polarized_dos.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_spin_polarized_dos.py ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_