Plotting bandsdosplot

Plotting bandsdosplot example.

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

Downloading example

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

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

importing pyprocar and specifying local data_dir

import os
import pyprocar

bands_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"
dos_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-spin-polarized{os.sep}dos"

Plain mode

The keywords that works for bandsplot and dosplot will work in bandsdosplot. These keyword arguments can be set in bands_settings and dos_settings as done below.

bands_settings = {
                  'mode':'plain',
                  'fermi':5.599480, # This will overide the default fermi value found in bands directory
                  'dirname': bands_dir
                  }

dos_settings = {
               'mode':'plain',
               'fermi':5.599480,   # This will overide the default fermi value found in dos directory
               'dirname': dos_dir
                }

pyprocar.bandsdosplot(code='vasp',
                bands_settings=bands_settings,
                dos_settings=dos_settings,
                )

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A Python library for electronic structure pre/post-processing.

Version 6.1.9 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 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
            ----------------------------------------------------------------------------------------------------------


            --------------------------------------------------------
            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 , parametric_line , stack , stack_orbitals , stack_species
            --------------------------------------------------------

(<Figure size 1650x550 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>, <Axes: xlabel='DOS'>)