asr.c2db.phonons

Summary

This is the documentation for asr.c2db.phonons-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.phonons

or as a python module

$ python -m asr.c2db.phonons

Detailed description

Phonon band structure and dynamical stability.

Deprecated: Please use the more efficient and optimized asr.c2db.phonopy recipe for calculating phonon properties instead.

Steps

asr.c2db.phonons:calculate

asr.c2db.phonons.calculate(atoms, calculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, n=2)[source]

Calculate atomic forces used for phonon spectrum.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • n (int) –

Return type

asr.core.results.ASRResult

asr.c2db.phonons

asr.c2db.phonons.main(atoms, calculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, n=2, mingo=True)[source]
Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • n (int) –

  • mingo (bool) –

Return type

asr.c2db.phonons.Result

class asr.c2db.phonons.Result(path, minhessianeig, q_qc, modes_kl, interp_freqs_kl, dynamic_stability_phonons, omega_kl)[source]
Parameters
  • path (ase.dft.kpoints.BandPath) –

  • minhessianeig (float) –

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

  • modes_kl (List[List[float]]) –

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

  • dynamic_stability_phonons (str) –

  • omega_kl (List[List[float]]) –

property dynamic_stability_phonons: str

Phonon dynamic stability (low/high)

property interp_freqs_kl: List[List[float]]

Interpolated phonon frequencies.

property minhessianeig: float

Minimum eigenvalue of Hessian [eV/Ų]

Type

KVP

property modes_kl: List[List[float]]

Phonon modes.

property omega_kl: List[List[float]]

Phonon frequencies.

property path: ase.dft.kpoints.BandPath

Interpolated phonon bandstructure path.

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

List of momenta consistent with supercell.