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 = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}spin-polarized-colinear{os.sep}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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_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 , parametric_line , stack , stack_orbitals , stack_species
            --------------------------------------------------------

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