asr.infraredpolarizability

Summary

This is the documentation for asr.infraredpolarizability-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.infraredpolarizability

or as a python module

$ python -m asr.infraredpolarizability

Detailed description

Infrared polarizability.

Steps

asr.infraredpolarizability

asr.infraredpolarizability.main(atoms, nfreq=300, eta=0.01, polarizabilitycalculator={'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'}, phononcalculator={'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'}, borncalculator={'charge': 0, 'convergence': {'density': 1e-07, 'eigenstates': 1e-11}, 'kpts': {'density': 12.0}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': 'off', 'txt': 'formalpol.txt', 'xc': 'PBE'}, n=2, mingo=True, displacement=0.01, kptdensity=20.0, ecut=50.0, xc='RPA', bandfactor=5)[source]
Parameters
  • atoms (ase.atoms.Atoms) –

  • nfreq (int) –

  • eta (float) –

  • polarizabilitycalculator (dict) –

  • phononcalculator (dict) –

  • borncalculator (dict) –

  • n (int) –

  • mingo (bool) –

  • displacement (float) –

  • kptdensity (float) –

  • ecut (float) –

  • xc (float) –

  • bandfactor (float) –

Return type

asr.infraredpolarizability.Result

class asr.infraredpolarizability.Result(alphaz_lat, omega_w, alphay_lat, alphaz, alphax, alpha_wvv, alphay, alphax_lat)[source]
Parameters
property alpha_wvv: List[List[List[complex]]]

Lattice polarizability.

Return type

typing.List[typing.List[typing.List[complex]]]

property alphax: complex

Lattice+electronic polarizability at omega=0 (x-direction).

Return type

complex

property alphax_lat: complex

Lattice polarizability at omega=0 (x-direction).

Return type

complex

property alphay: complex

Lattice+electronic polarizability at omega=0 (y-direction).

Return type

complex

property alphay_lat: complex

Lattice polarizability at omega=0 (y-direction).

Return type

complex

property alphaz: complex

Lattice+electronic polarizability at omega=0 (z-direction).

Return type

complex

property alphaz_lat: complex

Lattice polarizability at omega=0 (z-direction).

Return type

complex

property omega_w: List[float]

Frequency grid [eV].

Return type

typing.List[float]