asr.c2db.gs

Summary

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

• asr.c2db.gs.calculate()

• asr.c2db.gs.main()

Run this recipe through the CLI interface

$ asr run asr.c2db.gs

or as a python module

$ python -m asr.c2db.gs

Detailed description

Electronic ground state properties.

Steps

asr.c2db.gs:calculate

asr.c2db.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'})

Calculate ground state file.

This recipe saves the ground state to a file gs.gpw based on the input structure.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

Return type

asr.c2db.gs.GroundStateCalculationResult

class asr.c2db.gs.GroundStateCalculationResult(calculation)

Parameters

calculation (asr.calculators.Calculation) –

property calculation: asr.calculators.Calculation

Calculation object

asr.c2db.gs

asr.c2db.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'})

Extract derived quantities from groundstate in gs.gpw.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

Return type

asr.c2db.gs.Result

class asr.c2db.gs.Result(skn1, cbm_dir, gap, stresses, skn2, workfunction, forces, cbm, vbm, evac, gaps_nosoc, skn2_dir, dipz, evacdiff, gap_nosoc, k_cbm_c, etot, efermi, vbm_dir, vacuumlevels, k_vbm_c, k_vbm_dir_c, k_cbm_dir_c, skn1_dir, gap_dir_nosoc, gap_dir)

Container for ground state results.

Examples

>>> res = Result(data=dict(etot=0), strict=False)
>>> res.etot
0

Parameters

• skn1 (Tuple[int, int, int]) –

• cbm_dir (float) –

• gap (float) –

• stresses (numpy.ndarray) –

• skn2 (Tuple[int, int, int]) –

• workfunction (float) –

• forces (numpy.ndarray) –

• cbm (float) –

• vbm (float) –

• evac (float) –

• gaps_nosoc (asr.c2db.gs.GapsResult) –

• skn2_dir (Tuple[int, int, int]) –

• dipz (float) –

• evacdiff (float) –

• gap_nosoc (float) –

• k_cbm_c (Tuple[float, float, float]) –

• etot (float) –

• efermi (float) –

• vbm_dir (float) –

• vacuumlevels (asr.c2db.gs.VacuumLevelResults) –

• k_vbm_c (Tuple[float, float, float]) –

• k_vbm_dir_c (Tuple[float, float, float]) –

• k_cbm_dir_c (Tuple[float, float, float]) –

• skn1_dir (Tuple[int, int, int]) –

• gap_dir_nosoc (float) –

• gap_dir (float) –

property cbm: float

Conduction band minimum [eV].

property cbm_dir: float

Direct conduction band minimum [eV].

property dipz: float

Out-of-plane dipole [e · Å].

property efermi: float

Fermi level [eV].

property etot: float

Total energy [eV].

property evac: float

Vacuum level [eV].

property evacdiff: float

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

property forces: numpy.ndarray

Forces on atoms [eV/Å].

property gap: float

Band gap [eV].

property gap_dir: float

Direct band gap [eV].

property gap_dir_nosoc: float

Direct gap without SOC [eV].

property gap_nosoc: float

Gap without SOC [eV].

property gaps_nosoc: asr.c2db.gs.GapsResult

Container for bandgap results without SOC.

property k_cbm_c: Tuple[float, float, float]

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

property k_cbm_dir_c: Tuple[float, float, float]

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

property k_vbm_c: Tuple[float, float, float]

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

property k_vbm_dir_c: Tuple[float, float, float]

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

property skn1: Tuple[int, int, int]

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

property skn1_dir: Tuple[int, int, int]

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

property skn2: Tuple[int, int, int]

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

property skn2_dir: Tuple[int, int, int]

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

property stresses: numpy.ndarray

Stress on unit cell [eV/Å^dim].

property vacuumlevels: asr.c2db.gs.VacuumLevelResults

Container for results that relate to vacuum levels.

property vbm: float

Valence band maximum [eV].

property vbm_dir: float

Direct valence band maximum [eV].

property workfunction: float

Workfunction [eV]