vaspvis 0.0.12

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations

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.

vaspvis.core.band

class Band()

Method for constructing and plotting band structures from VASP calculations.

plot_plain(ax, color='black', linewidth=1.25)

plot_spd(self, ax, scale_factor=5, order=['s', 'p', 'd'], color_dict=None, legend=True, linewidth=0.75, band_color='black')

plot_orbitals(self, orbitals, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')

plot_atom_orbitals(self, atom_orbital_pairs, ax, scale_factor=5, color_list=None, legend=True, linewidth=0.75, band_color='black')

plot_atoms(self, atoms, ax, scale_factor=5, color_list=None, legend=True, linewidth=0.75, band_color='black')

plot_elements(self, elements, ax, scale_factor=5, color_list=None, legend=True, linewidth=0.75, band_color='black')

plot_element_orbitals(self, element_orbital_pairs, ax, scale_factor=5, color_list=None, legend=True, linewidth=0.75, band_color='black')

plot_element_spd(self, elements, ax, order=['s', 'p', 'd'], scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')

vaspvis.core.dos

class Dos()

Method for constructing and plotting the density of states from VASP calculations.

plot_plain(ax, linewidth=1.5, fill=True, alpha=0.3, sigma=0.05, energyaxis='y')

plot_spd(ax, order=['s', 'p', 'd'], fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None, legend=True, total=True)

plot_orbitals(ax, orbitals, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None, legend=True, total=True)

plot_atom_orbitals(ax, atom_orbital_pairs, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_list=None, legend=True, total=True)

plot_atoms(ax, atoms, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_list=None, legend=True, total=True)

plot_elements(ax, elements, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_list=None, legend=True, total=True)

plot_element_orbitals(ax, elements, orbitals, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_list=None, legend=True, total=True)

plot_element_spd(ax, elements, order=['s', 'p', 'd'], fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None, legend=True, total=True)

plot_layers(ax, ylim=[-6, 6], cmap='magma', sigma=5)