Plotting 2D band structure

Plotting 2D band structure example.

First, specify the data directory where the band structure data is located.

Downloading example

 data_dir = pyprocar.download_example(save_dir='',
                             material='graphene',
                             code='vasp',
                             spin_calc_type='non-spin-polarized',
                             calc_type='2d_bands')

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}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands"

Plain mode

spins=[0]
handler = pyprocar.BandStructure2DHandler(code='vasp',
                                          dirname=data_dir,
                                          fermi=-0.795606,
                                          apply_symmetry=False,
                                          )
handler.plot_band_structure(mode='plain',
                            add_fermi_plane=True,
                            bands=[3,4],
                            fermi_plane_size=4,
                            energy_lim=[-2.5,0.8],
                            extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]],
                            spins=spins)

                ----------------------------------------------------------------------------------------------------------
                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 , spin_texture , overlay
                Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
                ----------------------------------------------------------------------------------------------------------


            WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001
            ----------------------------------------------------------------------------------------------------------

Z:\Anaconda\envs\pyprocar_6.1.10\lib\site-packages\pyvista\core\utilities\points.py:52: UserWarning: Points is not a float type. This can cause issues when transforming or applying filters. Casting to ``np.float32``. Disable this by passing ``force_float=False``.
  warnings.warn(

Parametric mode

atoms=[0,1]
orbitals=[1,2,3]
spins=[0]
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-0.795606,apply_symmetry=False)
handler.plot_band_structure(mode='parametric',
                           atoms=atoms,
                           orbitals=orbitals,
                           spins=spins)

    ----------------------------------------------------------------------------------------------------------
    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 , spin_texture , overlay
    Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
    ----------------------------------------------------------------------------------------------------------


WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001
----------------------------------------------------------------------------------------------------------

Property Projection mode

handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-0.795606,apply_symmetry=False)
handler.plot_band_structure(mode='property_projection',
                           property_name='band_velocity',
                           bands=[3,4],
                           fermi_plane_size=4,
                           scalar_bar_position_x=0.3,
                           energy_lim=[-2.5,0.8],
                           scalar_bar_title=r'Band Velocity ($\frac{m}{s}$)',
                           add_fermi_plane=True,)

                ----------------------------------------------------------------------------------------------------------
                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 , spin_texture , overlay
                Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
                ----------------------------------------------------------------------------------------------------------


            WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001
            ----------------------------------------------------------------------------------------------------------

ij,uvwabj->uvwabi
Z:\Anaconda\envs\pyprocar_6.1.10\lib\site-packages\pyvista\core\utilities\points.py:52: UserWarning: Points is not a float type. This can cause issues when transforming or applying filters. Casting to ``np.float32``. Disable this by passing ``force_float=False``.
  warnings.warn(

Spin Texture mode

data_dir =  os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi')


atoms=[0]
orbitals=[4,5,6,7,8]
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,fermi=-1.1904,apply_symmetry=False)
handler.plot_band_structure(mode='spin_texture',
                           spin_texture=True,
                           atoms=atoms,
                           orbitals=orbitals,
                           add_fermi_plane=True,
                           fermi_plane_size=2,
                           energy_lim=[-2,2],
                           fermi_text_position=[0,0.5,0],
                           scalar_bar_position_x=0.3,

                           clip_brillouin_zone_factor=1,
                           surface_clim=[-0.5,0.5])

    ----------------------------------------------------------------------------------------------------------
    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 , spin_texture , overlay
    Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass
    ----------------------------------------------------------------------------------------------------------


WARNING : Make sure the kmesh has kz points with kz=0 +- 0.0001
----------------------------------------------------------------------------------------------------------