Plotting Atomic Levels

This example illustrates how to plot atomic energy levels for the compound hBN-CNCN at the GAMMA point using the pyprocar package.

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='hBN-CNN',
                             code='vasp',
                             spin_calc_type='spin-polarized-colinear',
                             calc_type='gamma'
                            )

Setting up the environment

First, we will import the necessary libraries and set up our data directory path.

import os
import pyprocar

# Define the directory containing the example data
data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}hBN-CNCN"

Plotting in Atomic Mode

The atomic mode is used to plot the energy levels at a specific k-point. In this example, we focus on the GAMMA point. The plot will display energy levels for specific atoms in the range of -6 to 6 eV.

# Define the atom indices we're interested in
atoms = [96, 97, 0, 1, 2, 3, 42, 44]

# Plot the atomic bands
pyprocar.bandsplot(
    code='vasp',  # Specify the DFT code used. In this case, it's VASP.
    dirname=data_dir,
    mode='atomic',
    elimit=[-6, 6],  # Energy range for the plot
    clim=[-0.4, 0.4],  # Color limit for the plot
    atoms=atoms,  # Atoms for which we want to plot the energy levels
)

            ----------------------------------------------------------------------------------------------------------
            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 , ipr
            ----------------------------------------------------------------------------------------------------------


            WARNING : `fermi` is not set! Set `fermi={value}`. The plot did not shift the bands by the Fermi energy.
            ----------------------------------------------------------------------------------------------------------

z:\research projects\pyprocar\pyprocar\plotter\ebs_plot.py:607: UserWarning: Attempting to set identical low and high xlims makes transformation singular; automatically expanding.
  self.ax.set_xlim(interval)
Atomic plot: bands.shape  : (2, 246, 2)
Atomic plot: spd.shape    : (2, 246, 98, 1, 9, 2)
Atomic plot: kpoints.shape: (2, 3)

(<Figure size 900x600 with 2 Axes>, <Axes: ylabel='E (eV)'>)