Plotting with Configurations in pyprocar

This example illustrates how to utilize various configurations for plotting the 3D Fermi surface using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the plot_fermi_surface function.

Symmetry does not currently work! Make sure for Fermi surface calculations to turn off symmetry.

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-spin-polarized',
                             calc_type='fermi')

import pyvista
# You do not need this. This is to ensure an image is rendered off screen when generating example gallery.
pyvista.OFF_SCREEN = True

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-spin-polarized{os.sep}fermi"

# First create the FermiHandler object, this loads the data into memory. Then you can call class methods to plot.
# Symmetry only works for specific space groups currently.
# For the actual calculations turn off symmetry and set 'apply_symmetry'=False.
fermiHandler = pyprocar.FermiHandler(
                                    code="vasp",
                                    dirname=data_dir,
                                    apply_symmetry=True)

WARNING : Fermi Energy not set! Set `fermi={value}`. By default, using fermi energy found in given directory.
---------------------------------------------------------------------------------------------------------------

# Section 1: Plain Mode
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to plot the 3D Fermi surface using default settings.


# 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}")

fermiHandler.plot_fermi_surface(mode="plain",
                                show=True,
                                print_plot_opts=True)

Configuration files are located at: z:\research projects\pyprocar\pyprocar\cfg

                --------------------------------------------------------
                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 , spin_texture , overlay
                Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
                --------------------------------------------------------

plot_type: PlotType.FERMI_SURFACE_3D
custom_settings: {}
mode: plain
property: FermiSurfaceProperty.FERMI_SPEED
background_color: white
plotter_offscreen: False
plotter_camera_pos: [1, 1, 1]
surface_cmap: jet
surface_color: None
surface_opacity: 1.0
surface_clim: None
surface_bands_colors: []
spin_colors: (None, None)
arrow_size: 3
texture_cmap: jet
texture_color: None
texture_size: 0.1
texture_scale: False
texture_opacity: 1.0
brillouin_zone_style: wireframe
brillouin_zone_line_width: 3.5
brillouin_zone_color: black
brillouin_zone_opacity: 1.0
add_axes: True
x_axes_label: Kx
y_axes_label: Ky
z_axes_label: Kz
axes_label_color: black
axes_line_width: 6
add_scalar_bar: True
scalar_bar_labels: 6
scalar_bar_italic: False
scalar_bar_bold: False
scalar_bar_title: None
scalar_bar_title_font_size: None
scalar_bar_label_font_size: None
scalar_bar_position_x: 0.4
scalar_bar_position_y: 0.01
scalar_bar_color: black
property_name: fermi_speed
fermi_tolerance: 0.1
extended_zone_directions: None
supercell: [1, 1, 1]
projection_accuracy: high
interpolation_factor: 1
max_distance: 0.2
cross_section_slice_linewidth: 5.0
cross_section_slice_show_area: False
isoslider_title: Energy iso-value
isoslider_style: modern
isoslider_color: black
orbit_gif_n_points: 36
orbit_gif_step: 0.05
orbit_mp4_n_points: 36
orbit_mp4_step: 0.05
ij,uvwabj->uvwabi

# Section 2: Parametric Mode with Custom Settings
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to customize the appearance of the 3D Fermi surface in parametric mode.
# We'll adjust the colormap, color limits, and other settings.

atoms=[0]
orbitals=[4,5,6,7,8]
spins=[0]
fermiHandler.plot_fermi_surface(mode="parametric",
                              atoms=atoms,
                              orbitals=orbitals,
                              spins=spins,
                              surface_cmap='viridis',
                              surface_clim=[0, 1],
                              show=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 , parametric , spin_texture , overlay
Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
--------------------------------------------------------