Plotting with Configurations in pyprocar

This example illustrates how to utilize various configurations for plotting band structures using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the bandsplot function.

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

 import pyprocar

 data_dir = pyprocar.download_example(
                             save_dir='',
                             material='Fe',
                             code='vasp',
                             spin_calc_type='spin-polarized-colinear',
                             calc_type='bands'
                            )

import os

import pyprocar

# Define the directory containing the example data

data_dir = os.path.join(
    pyprocar.utils.DATA_DIR,
    "examples",
    "Fe",
    "vasp",
    "spin-polarized-colinear",
    "bands",
)
code = "vasp"
spins = [0, 1]

# 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_ops=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.bandsplot(code=code, dirname=data_dir, fermi=5.590136, print_plot_opts=True)

Configuration files are located at: C:\Users\lllang\Desktop\Current_Projects\pyprocar\pyprocar\cfg

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------

plot_type : PlotType.BAND_STRUCTURE
custom_settings : {}
modes : ['plain', 'parametric', 'scatter', 'atomic', 'overlay', 'overlay_species', 'overlay_orbitals']
color : black
spin_colors : ('blue', 'red')
colorbar_title : Atomic Orbital Projections
colorbar_title_size : 15
colorbar_title_padding : 20
colorbar_tick_labelsize : 10
cmap : jet
clim : (0.0, 1.0)
fermi_color : blue
fermi_linestyle : dotted
fermi_linewidth : 1
grid : False
grid_axis : both
grid_color : grey
grid_linestyle : solid
grid_linewidth : 1
grid_which : major
label : ('$\\uparrow$', '$\\downarrow$')
legend : True
linestyle : ('solid', 'dashed')
linewidth : (1.0, 1.0)
marker : ('o', 'v', '^', 'D')
markersize : (0.2, 0.2)
opacity : (1.0, 1.0)
plot_color_bar : True
savefig : None
title : None
weighted_color : True
weighted_width : False
figure_size : (9, 6)
dpi : figure
colorbar_tick_params : {}
colorbar_label_params : {}
x_label_params : {}
y_label_params : {}
title_params : {}
major_y_tick_params : {'which': 'major', 'axis': 'y', 'direction': 'inout', 'width': 1, 'length': 5, 'labelright': False, 'right': True, 'left': True}
minor_y_tick_params : {'which': 'minor', 'axis': 'y', 'direction': 'in', 'left': True, 'right': True}
major_x_tick_params : {'which': 'major', 'axis': 'x', 'direction': 'in'}
multiple_locator_y_major_value : None
multiple_locator_y_minor_value : None

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

# Section 2: Changing cmap, clim, and Fermi line properties in Parametric Mode
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to change the colormap (cmap), color limits (clim),
# and Fermi line properties (color, linestyle, and linewidth) in parametric mode.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode="parametric",
    fermi=5.590136,
    atoms=[0],
    orbitals=[4, 5, 6, 7, 8],
    cmap="viridis",  # Colormap
    clim=[0, 1],  # Color limits
    fermi_color="red",  # Fermi line color
    fermi_linestyle="--",  # Fermi line linestyle
    fermi_linewidth=2.0,  # Fermi line linewidth
)

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------


(<Figure size 900x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

# Section 3: Setting Marker and Marker Size in Scatter Mode
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to set the marker style and marker size in scatter mode.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode="scatter",
    fermi=5.590136,
    atoms=[0],
    orbitals=[4, 5, 6, 7, 8],
    marker=["v", "o"],  # Marker style
    markersize=[10, 5],  # Marker size list for the 2 spin plots
)

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------


(<Figure size 900x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

# Section 4: Setting the Figure Size and DPI
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to set the figure size and dots per inch (DPI) for the plot.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode="scatter",
    fermi=5.590136,
    atoms=[0],
    orbitals=[4, 5, 6, 7, 8],
    figure_size=(10, 6),  # Figure size (width, height)
    dpi=300,  # Dots per inch
)

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
            ----------------------------------------------------------------------------------------------------------


(<Figure size 1000x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)