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.

Downloading example

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

importing pyprocar and specifying local data_dir

import os

import pyprocar

data_dir = os.path.join(
    pyprocar.utils.DATA_DIR, "examples", "Fe", "vasp", "spin-polarized-colinear", "dos"
)

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.

pyprocar.dosplot(code="vasp", mode="plain", fermi=5.590136, dirname=data_dir)

            --------------------------------------------------------
            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 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

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

spins = [1]
pyprocar.dosplot(
    code="vasp",
    mode="plain",
    fermi=5.590136,
    clim=[0, 1],
    spins=spins,
    dirname=data_dir,
)

            --------------------------------------------------------
            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 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

Parametric mode

For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:’atomic_projections’

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,
)

            --------------------------------------------------------
            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 900x600 with 2 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

parametric_line mode

For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:’atomic_projections’

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,
)

            --------------------------------------------------------
            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 900x600 with 2 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

stack_species mode

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,
)

            --------------------------------------------------------
            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
            --------------------------------------------------------
The plot only considers orbitals [4, 5, 6, 7, 8]

(<Figure size 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

stack_orbtials mode

atoms = [0]
spins = [0, 1]
pyprocar.dosplot(
    code="vasp",
    mode="stack_orbitals",
    fermi=5.590136,
    atoms=atoms,
    spins=spins,
    dirname=data_dir,
)

            --------------------------------------------------------
            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
            --------------------------------------------------------
The plot only considers atoms ['Fe']

(<Figure size 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

stack mode

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,
)

            --------------------------------------------------------
            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 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

overlay_species mode

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,
)

            --------------------------------------------------------
            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
            --------------------------------------------------------
The plot only considers orbitals [4, 5, 6, 7, 8]

(<Figure size 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

overlay_orbtials mode

atoms = [0]
spins = [0, 1]
pyprocar.dosplot(
    code="vasp",
    mode="overlay_orbitals",
    fermi=5.590136,
    atoms=atoms,
    spins=spins,
    dirname=data_dir,
)

            --------------------------------------------------------
            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
            --------------------------------------------------------
The plot only considers atoms ['Fe']

(<Figure size 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)

overlay mode

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,
)

            --------------------------------------------------------
            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 900x600 with 1 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)