asr.c2db.bandstructure

Summary

This is the documentation for asr.c2db.bandstructure-recipe. This recipe is comprised of 2 instructions, namely:

• asr.c2db.bandstructure.calculate()

• asr.c2db.bandstructure.main()

Run this recipe through the CLI interface

$ asr run asr.c2db.bandstructure

or as a python module

$ python -m asr.c2db.bandstructure

Detailed description

Electronic band structures.

Steps

asr.c2db.bandstructure:calculate

asr.c2db.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)

Calculate electronic band structure.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

• bsrestart (dict) –

• kptpath (Optional[str]) –

• npoints (int) –

Return type

asr.c2db.bandstructure.BandstructureCalculationResult

class asr.c2db.bandstructure.BandstructureCalculationResult(calculation)

Parameters

calculation (asr.calculators.Calculation) –

property calculation: asr.calculators.Calculation

Calculation object

asr.c2db.bandstructure

asr.c2db.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)

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

• bsrestart (dict) –

• kptpath (Optional[str]) –

• npoints (int) –

Return type

asr.c2db.bandstructure.Result

class asr.c2db.bandstructure.Result(bs_soc, bs_nosoc)

Parameters

• bs_soc (dict) –

• bs_nosoc (dict) –

property bs_nosoc: dict

Bandstructure data without spin–orbit coupling.

property bs_soc: dict

Bandstructure data with spin–orbit coupling.