A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
This package was designed to give VASP users a flexible and easy to understand method for generating a wide variaty of band structures and density of states plots. There are three main modules in this package:
Band
Dos
standard
The Band
and Dos
modules allow for the highest level of flexibility because the user
needs to pass in their own matplotlib axis, letting the user completely design the
external appearence of their plot. The Band
and Dos
modules will then parse the
VASP output data and append the it to the axis.
The standard
module uses the Band
and Dos
modules internally and
was designed for those people who are not familiar with matplotlib
or don't need to completely customize their own figure. There are a total of 48 different
styles of plots to choose from in this module. It gives the user the capability to project
onto any orbital, any atom, or any element in their structure, as well as individual orbitals
on any atom or element. There are also options for spin polarized band structures and density
of states as well, letting the user make intricate plots with only a few lines of code.
pip install vaspvis
from vaspvis import Band, Dos
# Non-HSE Calculation (plain band structure)
bs = Band(folder='path to vasp output folder')
# Non-HSE Calculation (projected band structure)
bs_projected = Band(folder='path to vasp output folder', projected=True)
# HSE Calculation (plain band structure)
bs_hse = Band(
folder='path to vasp output folder',
hse=True,
kpath='GXWLGK', # Path used in calculation
n=30, # Number of points between with high symmetry points
)
# HSE Calculation (projected band structure)
bs_hse = Band(
folder='path to vasp output folder',
projected=True,
hse=True,
kpath='GXWLGK', # Path used in calculation
n=30, # Number of points between with high symmetry points
)
# Density of states (projected or non-projected)
dos = Dos(folder='path to vasp output folder')
Important Note: This package parses the vasprun.xml, KPOINTS, and POSCAR files, be sure that they are in the folder you load into vaspvis.
Important Note: For spin projected orbitals you must load the spin up and spin down chanels separately using the spin = 'up'
or spin = 'down'
options with loading data. Default is spin = 'up'
.
from vaspvis import standard
standard.band_plain(
folder=band_folder
)
All other band structure can be plotted for HSE this is just an example on how to load the structure using the standard module.
from vaspvis import standard
standard.band_plain(
folder=band_folder_hse,
hse=True,
kpath='GXWLGK',
n=20,
)
from vaspvis import standard
standard.band_spd(
folder=band_folder
)
from vaspvis import standard
standard.band_orbitals(
folder=band_folder,
orbitals=[0, 1, 2, 3, 4, 5, 6, 7, 8],
)
from vaspvis import standard
standard.band_atom_orbitals(
folder=band_folder,
atom_orbital_pairs=[[0,1], [0,3], [1, 1], [1,7]]
)
from vaspvis import standard
standard.band_atoms(
folder=band_folder,
atoms=[0, 1],
)
from vaspvis import standard
standard.band_elements(
folder=band_folder,
elements=['In', 'As'],
)
from vaspvis import standard
standard.band_element_spd(
folder=band_folder,
elements=['As'],
)
from vaspvis import standard
standard.band_element_orbitals(
folder=band_folder,
element_orbital_pairs=[['As', 2], ['In', 3]],
)
from vaspvis import standard
standard.dos_plain(
folder=dos_folder,
energyaxis='x',
)
from vaspvis import standard
standard.dos_spd(
folder=dos_folder,
energyaxis='x',
)
from vaspvis import standard
standard.dos_orbitals(
folder=dos_folder,
orbitals=[0, 1, 2, 3, 4, 5, 6, 7, 8],
energyaxis='x',
)
from vaspvis import standard
standard.dos_atom_orbital(
folder=dos_folder,
atom_orbital_pairs=[[0,1], [0,3], [1, 1], [1,7]],
energyaxis='x',
)
from vaspvis import standard
standard.dos_atoms(
folder=dos_folder,
atoms=[0, 1],
energyaxis='x',
)
from vaspvis import standard
standard.dos_elements(
folder=dos_folder,
elements=['In', 'As'],
energyaxis='x',
)
from vaspvis import standard
standard.dos_element_spd(
folder=dos_folder,
elements=['As'],
energyaxis='x',
)
from vaspvis import standard
standard.dos_element_orbitals(
folder=dos_folder,
element_orbital_pairs=[['As', 2], ['In', 3]],
energyaxis='x',
)
from vaspvis import standard
standard.band_dos_plain(
band_folder=band_folder,
dos_folder=dos_folder,
)
from vaspvis import standard
standard.band_dos_spd(
band_folder=band_folder,
dos_folder=dos_folder,
)
from vaspvis import standard
standard.band_dos_orbitals(
band_folder=band_folder,
dos_folder=dos_folder,
orbitals=[0, 1, 2, 3, 4, 5, 6, 7, 8],
)
from vaspvis import standard
standard.band_dos_atom_orbital(
band_folder=band_folder,
dos_folder=dos_folder,
atom_orbital_pairs=[[0,1], [0,3], [1, 1], [1,7]]
)
from vaspvis import standard
standard.band_dos_atoms(
band_folder=band_folder,
dos_folder=dos_folder,
atoms=[0, 1],
)
from vaspvis import standard
standard.band_dos_elements(
band_folder=band_folder,
dos_folder=dos_folder,
elements=['In', 'As'],
)
from vaspvis import standard
standard.band_dos_element_spd(
band_folder=band_folder,
dos_folder=dos_folder,
elements=['As'],
)
from vaspvis import standard
standard.band_dos_element_orbitals(
band_folder=band_folder,
dos_folder=dos_folder,
element_orbital_pairs=[['As', 2], ['In', 3]],
)