Note
Go to the end to download the full example code
Plotting density of states#
Plotting density example.
First download the example files with the code below. Then replace data_dir below.
data_dir = pyprocar.download_example(save_dir='',
material='Fe',
code='qe',
spin_calc_type='non-spin-polarized',
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}qe{os.sep}non-spin-polarized{os.sep}dos"
Plain mode#
pyprocar.dosplot(
code='qe',
mode='plain',
fermi=5.599480,
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]
pyprocar.dosplot(
code='qe',
mode='parametric',
fermi=5.599480,
atoms=atoms,
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
--------------------------------------------------------
(<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]
pyprocar.dosplot(
code='qe',
mode='parametric_line',
fermi=5.599480,
atoms=atoms,
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
--------------------------------------------------------
(<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]
pyprocar.dosplot(
code='qe',
mode='stack_species',
fermi=5.599480,
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]
pyprocar.dosplot(
code='qe',
mode='stack_orbitals',
fermi=5.599480,
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]}
pyprocar.dosplot(
code='qe',
mode='stack',
fermi=5.599480,
items=items,
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]
pyprocar.dosplot(
code='qe',
mode='overlay_species',
fermi=5.599480,
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]
pyprocar.dosplot(
code='qe',
mode='overlay_orbitals',
fermi=5.599480,
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]}
pyprocar.dosplot(
code='qe',
mode='overlay',
fermi=5.599480,
items=items,
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'>)
Total running time of the script: ( 0 minutes 28.883 seconds)