Unfolding Band Structure

Unfolding Band Structure example.

First download the example files with the code below. Then replace data_dir below.

Downloading example

 supercell_dir = pyprocar.download_example(save_dir='',
                             material='MgB2',
                             code='vasp',
                             spin_calc_type='non-spin-polarized',
                             calc_type='supercell_bands')

 primitive_dir = pyprocar.download_example(save_dir='',
                             material='MgB2',
                             code='vasp',
                             spin_calc_type='non-spin-polarized',
                             calc_type='primitive_bands')

importing pyprocar and specifying local data_dir

import os

import numpy as np

import pyprocar

supercell_dir = os.path.join(
    pyprocar.utils.DATA_DIR,
    "examples",
    "MgB2_unfold",
    "vasp",
    "non-spin-polarized",
    "supercell_bands",
)
primitive_dir = os.path.join(
    pyprocar.utils.DATA_DIR,
    "examples",
    "MgB2_unfold",
    "vasp",
    "non-spin-polarized",
    "primitive_bands",
)

Plotting primitive bands

pyprocar.bandsplot(
    code="vasp", mode="plain", fermi=4.993523, elimit=[-15, 5], dirname=primitive_dir
)

            ----------------------------------------------------------------------------------------------------------
            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 1 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

Unfolding of the supercell bands

Here we do unfolding of the supercell bands. In this calculation, the POSCAR and KPOINTS will be different from the primitive cell For the POSCAR, we create a 2 2 2 supercell from the primitive. For the KPOINTS, the paths need to be changed to reflect the change in the unitcell

pyprocar.unfold(
    code="vasp",
    mode="plain",
    unfold_mode="both",
    fermi=5.033090,
    dirname=supercell_dir,
    elimit=[-15, 5],
    supercell_matrix=np.diag([2, 2, 2]),
)

 ____        ____
|  _ \ _   _|  _ \ _ __ ___   ___ __ _ _ __
| |_) | | | | |_) | '__/ _ \ / __/ _` | '__|
|  __/| |_| |  __/| | | (_) | (_| (_| | |
|_|    \__, |_|   |_|  \___/ \___\__,_|_|
       |___/
A Python library for electronic structure pre/post-processing.

Version 6.3.2 created on Jun 10th, 2021

Please cite:
 Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
 PyProcar: A Python library for electronic structure pre/post-processing.,
 Computer Physics Communications 251 (2020):107080.


Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah


            --------------------------------------------------------
            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 , scatter , atomic , overlay , overlay_species , overlay_orbitals
            --------------------------------------------------------


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