jarvis.io.phonopy package

Submodules

jarvis.io.phonopy.fcmat2hr module

Module to get Wannier TB format for Force-constants.

jarvis.io.phonopy.fcmat2hr.get_phonon_hr(fcmat, smallest_vectors, mass, multi, super_pos, p2s_map, s2p_map, num_satom, num_patom, out_file)

Get phonon-TB Hamiltonian similar to wannier90_hr.dat.

Its build by FORCE_CONSTANTS num_satom: number of atoms in super cell num_patom: number of atoms in primitive cell fcmat: force constansts num_satom*num_satom*3*3 Forked from WannierTools package, please cite it along with jarvis-tools f you use this part of the code.

jarvis.io.phonopy.inputs module

Modules to generate input files for phonopy using Atoms object.

class jarvis.io.phonopy.inputs.PhonopyInputs(atoms)

Bases: object

Generate input files for phonopy post-processing.

Make sure to obtain FORCE_CONSTANTS first E.g. run phonopy –fc vasprun.xml first.

animation(factor=521.471, filename='anim.conf', dim=[1, 1, 1])

Use for atom dancing/movement animation.

generate_all_files()

Generate all the input files mentioned above.

mesh_bands(dim=[1, 1, 1], filename='band.conf', factor=521.471, line_density=20)

Use for making phonon bandstructure plot.

After running phonopy -p bandd.conf, bandplot -o PBAND.png

mesh_dos(filename='meshdos.conf', dim=[1, 1, 1], factor=521.471, grid=[31, 31, 31])

Use for DOS and thermal properties.

phonopy -p meshdos.conf phonopy -t meshdos.conf

mesh_irreps(factor=521.471, filename='irreps.conf', dim=[1, 1, 1], tol=0.001)

Use for irreducible phonon representation.

prim_axis()

Use when taking conventional cell.

Such as elastic constant calculations.

jarvis.io.phonopy.outputs module

Module for post-processing phonopy outputs.

jarvis.io.phonopy.outputs.bandstructure_plot(band_yaml='', plot=False)

Get phonopy bandstructure info.

jarvis.io.phonopy.outputs.get_phonon_tb(atoms=[], fc=[], out_file='phonopyTB_hr.dat', distance_to_A=1.0, scell=array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]), factor=15.633302300230191, symprec=1e-05, displacement_distance=0.01)

Generate phonon TB Hamiltonia, along with WannierHamn.

jarvis.io.phonopy.outputs.read_fc(filename='FORCE_CONSTANTS')

Read phonopy generated force constants.

jarvis.io.phonopy.outputs.total_dos(tot_dos='', plot=False)

Get total dos info.

Module contents

Modules for running phonopy package.