asr.c2db.polarizability

Summary

This is the documentation for asr.c2db.polarizability-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.polarizability

or as a python module

$ python -m asr.c2db.polarizability

Detailed description

Optical polarizability.

Steps

asr.c2db.polarizability

asr.c2db.polarizability.main(atoms, calculator={'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'}, kptdensity=20.0, ecut=50.0, xc='RPA', bandfactor=5)[source]

Calculate linear response polarizability or dielectricfunction (only in 3D).

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • ecut (float) –

  • xc (str) –

  • bandfactor (int) –

Return type

asr.c2db.polarizability.Result

class asr.c2db.polarizability.Result(alpha0y_w, alpha0z_w, alpha0x_w, alphax_w, plasmafreq_vv, alphay_w, alphax_el, alphaz_w, frequencies, alphay_el, alphaz_el)[source]
Parameters
property alpha0x_w: List[complex]

Interband polarizability without local field effects (x) [Ang]

property alpha0y_w: List[complex]

Interband polarizability without local field effects (y) [Ang]

property alpha0z_w: List[complex]

Interband polarizability without local field effects (z) [Ang]

property alphax_el: List[complex]

Static interband polarizability (x) [Ang]

property alphax_w: List[complex]

Interband polarizability (x) [Ang]

property alphay_el: List[complex]

Static interband polarizability (y) [Ang]

property alphay_w: List[complex]

Interband polarizability (y) [Ang]

property alphaz_el: List[complex]

Static interband polarizability (z) [Ang]

property alphaz_w: List[complex]

Interband polarizability (z) [Ang]

property frequencies: List[float]

Frequency grid [eV].

property plasmafreq_vv: List[List[float]]

Plasmafrequency tensor.