asr.c2db.magstate

Summary

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

• asr.c2db.magstate.main()

Run this recipe through the CLI interface

$ asr run asr.c2db.magstate

or as a python module

$ python -m asr.c2db.magstate

Detailed description

Module for determining magnetic state.

Steps

asr.c2db.magstate

asr.c2db.magstate.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'})

Determine magnetic state.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

Return type

asr.c2db.magstate.Result

class asr.c2db.magstate.Result(magmoms, is_magnetic, nspins, magmom, magstate)

Parameters

• magmoms (List[float]) –

• is_magnetic (bool) –

• nspins (int) –

• magmom (float) –

• magstate (str) –

property is_magnetic: bool

Is the material magnetic?

property magmom: float

Total magnetic moment.

property magmoms: List[float]

Atomic magnetic moments.

property magstate: str

Magnetic state.

property nspins: int

Number of spins in system.