asr.c2db.dos

Summary

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

• asr.c2db.dos.main()

Run this recipe through the CLI interface

$ asr run asr.c2db.dos

or as a python module

$ python -m asr.c2db.dos

Detailed description

Density of states.

Steps

asr.c2db.dos

asr.c2db.dos.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'}, kptdensity=12.0)

Calculate DOS.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (Dict) –

• kptdensity (float) –

Return type

asr.c2db.dos.Result

class asr.c2db.dos.Result(natoms, energies_e, dosspin1_e, volume, dosspin0_e)

Parameters

• natoms (int) –

• energies_e (List[float]) –

• dosspin1_e (List[float]) –

• volume (float) –

• dosspin0_e (List[float]) –

property dosspin0_e: List[float]

DOS for spin channel 0 [#/unit cell]

property dosspin1_e: List[float]

DOS for spin channel 1 [#/unit cell]

property energies_e: List[float]

Energy grid sampling [eV]

property natoms: int

Number of atoms

property volume: float

Volume of unit cell [Å^3]