jarvis.io.wannier.outputs

Class for reading wannier outouts.

Such as wannier90.wout and wannier90_hr.dat

Module Contents

Classes

WannierHam

Construct WannierHamltonian object.

Wannier90wout

Construct wannier90.out related object.

Wannier90eig

Construct wannier90.eig related object.

Functions

get_projectors_for_formula(semi_core_states=None, formula_dict={'Bi': 2, 'Se': 3})

Get semi core states from formula dict.

get_orbitals(projection_info=[['Bi', 2, ['s', 'p']], ['Se', 3, ['s', 'p']]], desired_orbitals=[['Bi', 'p']], soc=True, ncells=1, supercell=[1, 1, 6], surfaceonly=False)

Get spdf orbitals.

jarvis.io.wannier.outputs.get_projectors_for_formula(semi_core_states=None, formula_dict={'Bi': 2, 'Se': 3})[source]

Get semi core states from formula dict.

jarvis.io.wannier.outputs.get_orbitals(projection_info=[['Bi', 2, ['s', 'p']], ['Se', 3, ['s', 'p']]], desired_orbitals=[['Bi', 'p']], soc=True, ncells=1, supercell=[1, 1, 6], surfaceonly=False)[source]

Get spdf orbitals.

class jarvis.io.wannier.outputs.WannierHam(filename='wannier90_hr.dat', nwan=None, nr=None, sym_r=None, H_int=None, H_val=None, H=None, HR=None)[source]

Bases: object

Construct WannierHamltonian object.

to_dict(self)[source]

Convert to dictionary.

find_nodes(self, num_occ=8, origin=[- 0.5, - 0.5, - 0.5], k1=[1, 0, 0], k2=[0, 1, 0], k3=[0, 0, 1], nk1=10, nk2=10, nk3=10, sig=[0.01, 0.02, 0.05, 0.1, 0.2, 0.3], thresh=- 10, node_tol=0.001, use_min=True)[source]

Find nodes, Dirac, Wyel points.

chern_number_simple(self, nocc=8, k1=[0, 0, 0], k2=[0, 0, 0], nk1=20, nk2=20, Kmat=None, usemod=True)[source]

Calculate Chern number.

classmethod from_dict(self, info)[source]

Load from dictionary.

read_ham(self)[source]

Read _hr.dat file..

get_ind(self, nxyz)[source]

Get index.

solve_ham(self, k=[0, 0, 0], proj=None)[source]

Solve Wannier Hamiltonian at a k-point.

band_structure_eigs(self, kpath=None, proj=None, efermi=0.0)[source]

Get eigenvalues for band eigenvalues.

get_bandstructure_plot(self, atoms=None, efermi=0.0, filename='bs.png', yrange=[- 4, 4])[source]

Get bandstructure plot..

compare_dft_wann(self, vasprun_path='', energy_tol=0.75, plot=True, kp_labels_points=[], kp_labels=[], filename='compare.png')[source]

Compare DFT and Wannier bands to check accuracy.

dos(self, kpoints=[], proj=None, efermi=0.0, xrange=None, nenergy=100, sig=0.02, pdf='dos.pdf', show=True)[source]

Get density of states.

generate_supercell(self, supercell=[2, 2, 2], index=[0, 0, 0], sparse=False)[source]

Generate supercell.

fermi_surf_2d(self, fermi=7.8163, origin=np.array([- 1.0, - 1.0, 0]), k1=np.array([4.0, 0.0, 0.0]), k2=np.array([0.0, 4.0, 0.0]), nk1=50, nk2=50, sig=0.3)[source]

Generate 2D projected Fermi-surface.

class jarvis.io.wannier.outputs.Wannier90wout(wout_path='wannier90.wout')[source]

Bases: object

Construct wannier90.out related object.

give_wannier_centers(self)[source]

Get wannier charge centers.

class jarvis.io.wannier.outputs.Wannier90eig(weig_path='wannier90.eig')[source]

Bases: object

Construct wannier90.eig related object.

give_wannier_eigs(self)[source]

Get wannier eigs.

neigs(self)[source]

Get wannier eigs.

nk(self)[source]

Get wannier eigs.