A highly flexible and customizable library for visualizing electronic structure data from VASP calculations
Project description
vaspvis
A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
Installation
pip install vaspvis
Loading Data
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: 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'
. An example of a spin projected band plot is coming soon.
Examples
Band Structures
Plain Band Structure
from vaspvis import standard
standard.band_plain(
folder=band_folder
)
s, p, d Projected Band Structure
from vaspvis import standard
standard.band_spd(
folder=band_folder
)
Orbital Projected Band Structure
from vaspvis import standard
standard.band_orbitals(
folder=band_folder,
orbitals=[0, 1, 2, 3, 4, 5, 6, 7, 8],
)
Atom-Orbtial Projected Band Structure
from vaspvis import standard
standard.band_atom_orbital(
folder=band_folder,
atom_orbital_pairs=[[0,1], [0,3], [1, 1], [1,7]]
)
Atom Projected Band Structure
from vaspvis import standard
standard.band_atoms(
folder=band_folder,
atoms=[0, 1],
)
Element Projected Band Structure
from vaspvis import standard
standard.band_elements(
folder=band_folder,
elements=['In', 'As'],
)
Element s, p, d Projected Band Structure
from vaspvis import standard
standard.band_element_spd(
folder=band_folder,
elements=['As'],
)
Element Orbital Projected Band Structure
from vaspvis import standard
standard.band_element_orbitals(
folder=band_folder,
element_orbital_pairs=[['As', 2], ['In', 3]],
)
Plain Density of States
s, p, d Projected Density of States
Orbtial Projected Density of States
Atom-Orbtial Projected Density of States
Atom Projected Density of States
Project details
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Source Distribution
vaspvis-0.1.2.tar.gz
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