Example of finding the bandgap

The bandgap of a calculation can be found by:

General Format

pyprocar.bandgap(procar="PROCAR", outcar="OUTCAR", code="vasp")

NOTE: The bandgap calculation should be done for non-self consistent (band structure) calculations.

Downloading example

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

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importing pyprocar and specifying local data_dir

import os

import numpy as np

import pyprocar

data_dir = os.path.join(
    pyprocar.utils.DATA_DIR, "examples", "Fe", "vasp", "non-spin-polarized", "bands"
)

band_gap = pyprocar.bandgap(dirname=data_dir, code="vasp")

Band Gap = 0 eV