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')

# sphinx_gallery_thumbnail_number = 1

importing pyprocar and specifying local data_dir

import os
import numpy as np
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}bands"

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

C:\Users\lllang\miniconda3\envs\pyprocar_dev\lib\site-packages\spglib\spglib.py:115: DeprecationWarning: dict interface (SpglibDataset['wyckoffs']) is deprecated.Use attribute interface ({self.__class__.__name__}.{key}) instead
  warnings.warn(
Band Gap = 0 eV