Plotting fermi3d spin-polarized

Symmetry does not currently work! Make sure for fermi surface calculations turn off symmetry

Plotting fermi3d spin-polarized example.

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='spin-polarized-colinear',
                             calc_type='fermi')

# sphinx_gallery_thumbnail_number = 2

import pyvista
# You do not need this. This is to ensure an image is rendered off screen when generating exmaple gallery.
pyvista.OFF_SCREEN = True

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}spin-polarized-colinear{os.sep}fermi"



# First create the FermiHandler object, this loads the data into memory. Then you can call class methods to plot
# Symmetry only works for specfic space groups currently.
# For the actual calculations turn off symmetry and set 'apply_symmetry'=False
fermiHandler = pyprocar.FermiHandler(
                                    code="vasp",
                                    dirname=data_dir,
                                    apply_symmetry=True)

WARNING : Fermi Energy not set! Set `fermi={value}`. By default, using fermi energy found in given directory.
---------------------------------------------------------------------------------------------------------------

Plain mode

# spins in spins polarized calculations specifies which energy bands to plot
spins =[0,1]

fermiHandler.plot_fermi_surface(mode="plain",
                                spins = spins,
                                spin_colors= ['red','blue'],
                                surface_cmap="jet",
                                show=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
                --------------------------------------------------------

Bands Near Fermi :  [2, 3, 4, 5]

Parametric mode

# Here you can look at the atomic projections on a given spin energy bands
atoms=[0]
orbitals=[4,5,6,7,8]
spins=[1]
fermiHandler.plot_fermi_surface(mode="parametric",
                              atoms=atoms,
                              orbitals=orbitals,
                              spins=spins,
                              show=True,)


# Here you can look at the atomic projections on a given spin energy bands
spins=[0]
fermiHandler.plot_fermi_surface(mode="parametric",
                              atoms=atoms,
                              orbitals=orbitals,
                              spins=spins,
                              show=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
                --------------------------------------------------------

Bands Near Fermi :  [2, 3, 4, 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
                --------------------------------------------------------

Bands Near Fermi :  [2, 3, 4, 5]