asr.bandstructure

Summary

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

Run this recipe through the CLI interface

$ asr run asr.bandstructure

or as a python module

$ python -m asr.bandstructure

Detailed description

Electronic band structures.

Steps

asr.bandstructure:calculate

asr.bandstructure.calculate(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'}, bsrestart={'convergence': {'bands': - 10}, 'fixdensity': True, 'nbands': - 20, 'symmetry': 'off', 'txt': 'bs.txt'}, kptpath=None, npoints=400)[source]

Calculate electronic band structure.

Parameters
Return type

asr.bandstructure.BandstructureCalculationResult

class asr.bandstructure.BandstructureCalculationResult(calculation)[source]
Parameters

calculation (asr.calculators.Calculation) –

property calculation: asr.calculators.Calculation

Calculation object

Return type

asr.calculators.Calculation

asr.bandstructure

asr.bandstructure.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'}, bsrestart={'convergence': {'bands': - 10}, 'fixdensity': True, 'nbands': - 20, 'symmetry': 'off', 'txt': 'bs.txt'}, kptpath=None, npoints=400)[source]
Parameters
Return type

asr.bandstructure.Result

class asr.bandstructure.Result(bs_soc, bs_nosoc)[source]
Parameters
property bs_nosoc: dict

Bandstructure data without spin–orbit coupling.

Return type

dict

property bs_soc: dict

Bandstructure data with spin–orbit coupling.

Return type

dict