asr.phonopy

Summary

This is the documentation for asr.phonopy-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.phonopy

or as a python module

$ python -m asr.phonopy

Detailed description

Phonopy phonon band structure.

Steps

asr.phonopy:calculate

asr.phonopy.calculate(atoms, d=0.05, fsname='phonons', sc=[0, 0, 0], dist_max=7.0, calculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, magstatecalculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'})[source]

Calculate atomic forces used for phonon spectrum.

Parameters
Return type

asr.core.results.ASRResult

asr.phonopy

asr.phonopy.main(atoms, rc=None, d=0.05, fsname='phonons', sc=[0, 0, 0], dist_max=7.0, calculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, magstatecalculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'})[source]
Parameters
Return type

asr.phonopy.Result

class asr.phonopy.Result(irr_l, q_qc, phi_anv, path, u_klav, eigs_kl, dynamic_stability_level, omega_kl, minhessianeig)[source]
Parameters
  • irr_l (List[str]) –

  • q_qc (List[Tuple[float, float, float]]) –

  • phi_anv (List[List[List[float]]]) –

  • path (ase.dft.kpoints.BandPath) –

  • u_klav (List[List[float]]) –

  • eigs_kl (List[List[complex]]) –

  • dynamic_stability_level (int) –

  • omega_kl (List[List[float]]) –

  • minhessianeig (float) –

property dynamic_stability_level: int

Phonon dynamic stability (1,2,3)

Return type

int

property eigs_kl: List[List[complex]]

Dynamical matrix eigenvalues.

Return type

typing.List[typing.List[complex]]

property irr_l: List[str]

Phonon irreducible representations.

Return type

typing.List[str]

property minhessianeig: float

Minimum eigenvalue of Hessian [eV/Ang^2]

Return type

float

property omega_kl: List[List[float]]

Phonon frequencies.

Return type

typing.List[typing.List[float]]

property path: ase.dft.kpoints.BandPath

Phonon bandstructure path.

Return type

ase.dft.kpoints.BandPath

property phi_anv: List[List[List[float]]]

Force constants.

Return type

typing.List[typing.List[typing.List[float]]]

property q_qc: List[Tuple[float, float, float]]

List of momenta consistent with supercell.

Return type

typing.List[typing.Tuple[float, float, float]]

property u_klav: List[List[float]]

Phonon modes.

Return type

typing.List[typing.List[float]]