Plotting non colinear dos in VASP

Plotting non colinear dos in VASP.

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

Downloading example

 data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='vasp',
                             spin_calc_type='non-colinear',
                             calc_type='dos')

importing pyprocar and specifying local data_dir

import os
import pyprocar

data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-colinear{os.sep}dos"

Parametric mode

For details on the meaning of the indices of the atomic projection please refer to the user guide :ref:’atomic_projections’

atoms=[0]
orbitals=[4,5,6,7,8]
spins=[0]

pyprocar.dosplot(
                code='vasp',
                mode='parametric',
                fermi=5.5962,
                atoms=atoms,
                orbitals=orbitals,
                clim=[0,1],
                spins=spins,
                dirname=data_dir)

            --------------------------------------------------------
            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 900x600 with 2 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)