asr.c2db.deformationpotentials

Summary

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

Run this recipe through the CLI interface

$ asr run asr.c2db.deformationpotentials

or as a python module

$ python -m asr.c2db.deformationpotentials

Detailed description

Deformation potentials.

Steps

asr.c2db.deformationpotentials

asr.c2db.deformationpotentials.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'}, strains=[- 1.0, 0.0, 1.0], ktol=0.1)[source]

Calculate deformation potentials.

Calculate the deformation potential both with and without spin orbit coupling, for both the conduction band and the valence band, and return as a dictionary.

Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • strains (List[float]) –

  • ktol (float) –

Return type

asr.c2db.deformationpotentials.Result

class asr.c2db.deformationpotentials.Result[source]