Plotting with Configurations in pyprocar

This example illustrates how to utilize various configurations for plotting the 2D Fermi surface with non-colinear spin textures using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the fermi2D function. For more information about fermi2D, refer to 2D spin-texture.

Preparation

Before diving into plotting, we need to download the example files. Use the following code to do this. Once downloaded, specify the data_dir to point to the location of the downloaded data.

Downloading example

 data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='vasp',
                             spin_calc_type='non-colinear',
                             calc_type='fermi')

import os
import pyprocar

data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-colinear{os.sep}fermi"

# Section 1: Locating and Printing Configuration Files
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates where the configuration files are located in the package.
# It also shows how to print the configurations by setting print_plot_opts=True.
#

# Path to the configuration files in the package
config_path = os.path.join(pyprocar.__path__[0], 'cfg')
print(f"Configuration files are located at: {config_path}")

# Print the configurations
pyprocar.fermi2D(code='vasp', dirname=data_dir,fermi=5.599480, print_plot_opts=True)

Configuration files are located at: z:\research projects\pyprocar\pyprocar\cfg
 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.1.9 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:\Research Projects\pyprocar\data\examples\Fe\vasp\non-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
            --------------------------------------------------------

add_axes_labels : {'description': 'Boolean to add axes labels', 'value': True}
add_legend : {'description': 'Boolean to add legend', 'value': False}
plot_color_bar : {'description': 'Boolean to plot the color bar', 'value': False}
cmap : {'description': 'The colormap used for the plot.', 'value': 'jet'}
clim : {'description': 'The color scale for the color bar', 'value': [None, None]}
color : {'description': 'The colors for the spin plot lines.', 'value': ['blue', 'red']}
linestyle : {'description': 'The linestyles for the spin plot lines.', 'value': ['solid', 'dashed']}
linewidth : {'description': 'The linewidth of the fermi surface', 'value': 0.2}
no_arrow : {'description': 'Boolean to use no arrows to represent the spin texture', 'value': False}
arrow_color : {'description': 'The linestyles for the spin plot lines.', 'value': None}
arrow_density : {'description': 'The arrow density for the spin texture', 'value': 10}
arrow_size : {'description': 'The arrow size for the spin texture', 'value': 3}
spin_projection : {'description': 'The projection for the color scale for spin texture', 'value': 'z^2'}
marker : {'description': 'Controls the marker used for the spin plot', 'value': '.'}
dpi : {'description': 'The dpi value to save the image as', 'value': 'figure'}
x_label : {'description': 'The x label of the plot', 'value': '$k_{x}$  ($\\AA^{-1}$)'}
y_label : {'description': 'The x label of the plot', 'value': '$k_{y}$  ($\\AA^{-1}$)'}
_____________________________________________________
Useful band indices for spin-0 : [4 5 6 7 8 9]

# Section 2: Spin Texture Projection with Custom Settings
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to customize the appearance of the spin texture arrows.
# We'll adjust the colormap, color limits.
#

pyprocar.fermi2D(code='vasp',
               fermi=5.599480,
               dirname=data_dir,
               spin_texture=True,
               spin_projection='x',
               arrow_size=3,
               arrow_density=10,
               plot_color_bar=True,
               cmap='jet',
               clim=[0, 1])

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.1.9 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:\Research Projects\pyprocar\data\examples\Fe\vasp\non-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    :  True

            --------------------------------------------------------
            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
            --------------------------------------------------------

_____________________________________________________
Useful band indices for spin-0 : [4 5 6 7 8 9]

# Section 3: Adjusting DPI
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to adjust the dots per inch (DPI) for the combined plot.
#


pyprocar.fermi2D(code='vasp',
                dirname=data_dir,
                fermi=5.599480,
                spin_texture=True,
                spin_projection='z',
                arrow_size=3,
                arrow_density=10,
                plot_color_bar=True,
                cmap='jet',
                clim=[0, 1],
                dpi=300)

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.1.9 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:\Research Projects\pyprocar\data\examples\Fe\vasp\non-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    :  True

            --------------------------------------------------------
            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
            --------------------------------------------------------

_____________________________________________________
Useful band indices for spin-0 : [4 5 6 7 8 9]