asr.gs

Summary

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

Run this recipe through the CLI interface

$ asr run asr.gs

or as a python module

$ python -m asr.gs

Detailed description

Electronic ground state properties.

Steps

asr.gs:calculate

asr.gs.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'})[source]

Calculate ground state file.

This recipe saves the ground state to a file gs.gpw based on the structure in ‘structure.json’. This can then be processed by asr.gs@postprocessing for storing any derived quantities. See asr.gs@postprocessing for more information.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

Return type

asr.gs.GroundStateCalculationResult

class asr.gs.GroundStateCalculationResult(calculation)[source]
Parameters

calculation (asr.calculators.Calculation) –

property calculation: asr.calculators.Calculation

Calculation object

Return type

asr.calculators.Calculation

asr.gs

asr.gs.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'})[source]

Extract derived quantities from groundstate in gs.gpw.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

Return type

asr.gs.Result

class asr.gs.Result(gap_dir_nosoc, gap, vbm, gap_nosoc, forces, efermi, k_cbm_dir_c, k_vbm_c, skn2_dir, vacuumlevels, cbm, k_cbm_c, etot, dipz, k_vbm_dir_c, skn1_dir, evac, evacdiff, skn2, workfunction, gaps_nosoc, gap_dir, vbm_dir, stresses, skn1, cbm_dir)[source]

Container for ground state results.

Examples

>>> res = Result(data=dict(etot=0), strict=False)
>>> res.etot
0
Parameters
property cbm: float

Conduction band minimum [eV].

Return type

float

property cbm_dir: float

Direct conduction band minimum [eV].

Return type

float

property dipz: float

Out-of-plane dipole [e * Ang].

Return type

float

property efermi: float

Fermi level [eV].

Return type

float

property etot: float

Total energy [eV].

Return type

float

property evac: float

Vacuum level [eV].

Return type

float

property evacdiff: float

Vacuum level shift (Vacuum level shift) [eV].

Return type

float

property forces: numpy.ndarray

Forces on atoms [eV/Angstrom].

Return type

numpy.ndarray

property gap: float

Band gap [eV].

Return type

float

property gap_dir: float

Direct band gap [eV].

Return type

float

property gap_dir_nosoc: float

Direct gap without SOC [eV].

Return type

float

property gap_nosoc: float

Gap without SOC [eV].

Return type

float

property gaps_nosoc: asr.gs.GapsResult

Container for bandgap results without SOC.

Return type

asr.gs.GapsResult

property k_cbm_c: Tuple[float, float, float]

Scaled k-point coordinates of conduction band minimum (CBM).

Return type

typing.Tuple[float, float, float]

property k_cbm_dir_c: Tuple[float, float, float]

Scaled k-point coordinates of direct calence band minimum (CBM).

Return type

typing.Tuple[float, float, float]

property k_vbm_c: Tuple[float, float, float]

Scaled k-point coordinates of valence band maximum (VBM).

Return type

typing.Tuple[float, float, float]

property k_vbm_dir_c: Tuple[float, float, float]

Scaled k-point coordinates of direct valence band maximum (VBM).

Return type

typing.Tuple[float, float, float]

property skn1: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for valence band maximum.

Return type

typing.Tuple[int, int, int]

property skn1_dir: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for direct valence band maximum.

Return type

typing.Tuple[int, int, int]

property skn2: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for conduction band minimum.

Return type

typing.Tuple[int, int, int]

property skn2_dir: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for direct conduction band minimum.

Return type

typing.Tuple[int, int, int]

property stresses: numpy.ndarray

Stress on unit cell [eV/Angstrom^dim].

Return type

numpy.ndarray

property vacuumlevels: asr.gs.VacuumLevelResults

Container for results that relate to vacuum levels.

Return type

asr.gs.VacuumLevelResults

property vbm: float

Valence band maximum [eV].

Return type

float

property vbm_dir: float

Direct valence band maximum [eV].

Return type

float

property workfunction: float

Workfunction [eV]

Return type

float