asr.c2db.projected_bandstructure

Summary

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

Run this recipe through the CLI interface

$ asr run asr.c2db.projected_bandstructure

or as a python module

$ python -m asr.c2db.projected_bandstructure

Detailed description

Orbital projected band structure.

Steps

asr.c2db.projected_bandstructure

asr.c2db.projected_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

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • bsrestart (dict) –

  • kptpath (Optional[str]) –

  • npoints (int) –

Return type

asr.c2db.projected_bandstructure.Result

class asr.c2db.projected_bandstructure.Result(weight_skni, symbols, yl_i)[source]
Parameters
property symbols: List[str]

Chemical symbols.

property weight_skni: List[List[List[float]]]

Weight of each projector (indexed by (s, k, n)) on orbitals i.

property yl_i: List[Tuple[str, str]]

Symbol and orbital angular momentum string (‘y,l’) of each orbital i.