asr.borncharges

Summary

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

Run this recipe through the CLI interface

$ asr run asr.borncharges

or as a python module

$ python -m asr.borncharges

Detailed description

Effective Born charges.

Steps

asr.borncharges

asr.borncharges.main(atoms, calculator={'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'}, displacement=0.01)[source]

Calculate Born charges.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • displacement (float) –

Return type

asr.borncharges.Result

class asr.borncharges.Result(sym_a, Z_avv)[source]
Parameters
  • sym_a (List[str]) –

  • Z_avv (numpy.ndarray) –

property Z_avv: numpy.ndarray

Array of borncharges.

Return type

numpy.ndarray

property sym_a: List[str]

Chemical symbols.

Return type

typing.List[str]