Note
Go to the end to download the full example code.
Plotting fermi2d#
Plotting fermi2d 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='fermi')
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",
"fermi",
)
Plain mode#
pyprocar.fermi2D(code="vasp", mode="plain", fermi=5.590136, dirname=data_dir)
____ ____
| _ \ _ _| _ \ _ __ ___ ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
| __/| |_| | __/| | | (_) | (_| (_| | |
|_| \__, |_| |_| \___/ \___\__,_|_|
|___/
A Python library for electronic structure pre/post-processing.
Version 6.3.2 created on Jun 10th, 2021
Please cite:
Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
PyProcar: A Python library for electronic structure pre/post-processing.,
Computer Physics Communications 251 (2020):107080.
Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah
dirname : Z:\data\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi
bands : None
atoms : None
orbitals : None
spin comp. : None
energy : None
rot. symmetry : 1
origin (trasl.) : [0, 0, 0]
rotation : [0, 0, 0, 1]
save figure : None
spin_texture : False
--------------------------------------------------------
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 , plain_bands , parametric
--------------------------------------------------------
WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01
----------------------------------------------------------------------------------------------------------
_____________________________________________________
Useful band indices for spin-0 : [2 3 4 5]
Useful band indices for spin-1 : [2 3]
plain_bands mode#
pyprocar.fermi2D(
code="vasp", mode="plain_bands", add_legend=True, fermi=5.590136, dirname=data_dir
)
____ ____
| _ \ _ _| _ \ _ __ ___ ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
| __/| |_| | __/| | | (_) | (_| (_| | |
|_| \__, |_| |_| \___/ \___\__,_|_|
|___/
A Python library for electronic structure pre/post-processing.
Version 6.3.2 created on Jun 10th, 2021
Please cite:
Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
PyProcar: A Python library for electronic structure pre/post-processing.,
Computer Physics Communications 251 (2020):107080.
Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah
dirname : Z:\data\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi
bands : None
atoms : None
orbitals : None
spin comp. : None
energy : None
rot. symmetry : 1
origin (trasl.) : [0, 0, 0]
rotation : [0, 0, 0, 1]
save figure : None
spin_texture : False
--------------------------------------------------------
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 , plain_bands , parametric
--------------------------------------------------------
WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01
----------------------------------------------------------------------------------------------------------
_____________________________________________________
Useful band indices for spin-0 : [2 3 4 5]
Useful band indices for spin-1 : [2 3]
parametric mode#
atoms = [0]
orbitals = [4, 5, 6, 7, 8]
spins = [0, 1]
pyprocar.fermi2D(
code="vasp",
mode="parametric",
atoms=atoms,
orbitals=orbitals,
spins=spins,
dirname=data_dir,
fermi=5.590136,
spin_texture=False,
)
____ ____
| _ \ _ _| _ \ _ __ ___ ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
| __/| |_| | __/| | | (_) | (_| (_| | |
|_| \__, |_| |_| \___/ \___\__,_|_|
|___/
A Python library for electronic structure pre/post-processing.
Version 6.3.2 created on Jun 10th, 2021
Please cite:
Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
PyProcar: A Python library for electronic structure pre/post-processing.,
Computer Physics Communications 251 (2020):107080.
Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah
dirname : Z:\data\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi
bands : None
atoms : [0]
orbitals : [4, 5, 6, 7, 8]
spin comp. : [0, 1]
energy : None
rot. symmetry : 1
origin (trasl.) : [0, 0, 0]
rotation : [0, 0, 0, 1]
save figure : None
spin_texture : False
--------------------------------------------------------
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 , plain_bands , parametric
--------------------------------------------------------
WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01
----------------------------------------------------------------------------------------------------------
_____________________________________________________
Useful band indices for spin-0 : [2 3 4 5]
Useful band indices for spin-1 : [2 3]
Selecting band indices#
You can specify specfic bands with the band indices keyword. band_indices will be a list of list that contain band indices to plot for a given spin. Below I only plot bands 6 and 7 for spin 0 Also you can specify the colors of the bands as well with band_colors
band_indices = [[4, 5], []]
band_colors = [["blue", "navy"], []]
pyprocar.fermi2D(
code="vasp",
mode="plain_bands",
band_indices=band_indices,
band_colors=band_colors,
add_legend=True,
fermi=5.590136,
dirname=data_dir,
)
____ ____
| _ \ _ _| _ \ _ __ ___ ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
| __/| |_| | __/| | | (_) | (_| (_| | |
|_| \__, |_| |_| \___/ \___\__,_|_|
|___/
A Python library for electronic structure pre/post-processing.
Version 6.3.2 created on Jun 10th, 2021
Please cite:
Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
PyProcar: A Python library for electronic structure pre/post-processing.,
Computer Physics Communications 251 (2020):107080.
Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah
dirname : Z:\data\pyprocar\data\examples\Fe\vasp\spin-polarized-colinear\fermi
bands : [[4, 5], []]
atoms : None
orbitals : None
spin comp. : None
energy : None
rot. symmetry : 1
origin (trasl.) : [0, 0, 0]
rotation : [0, 0, 0, 1]
save figure : None
spin_texture : False
--------------------------------------------------------
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 , plain_bands , parametric
--------------------------------------------------------
WARNING : Make sure the kmesh has kz points with kz=0.0 +- 0.01
----------------------------------------------------------------------------------------------------------
_____________________________________________________
Useful band indices for spin-0 : [2 3 4 5]
Useful band indices for spin-1 : [2 3]
Total running time of the script: (0 minutes 2.414 seconds)