asr.c2db.exchange

Summary

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

• asr.c2db.exchange.main()

Run this recipe through the CLI interface

$ asr run asr.c2db.exchange

or as a python module

$ python -m asr.c2db.exchange

Steps

asr.c2db.exchange

asr.c2db.exchange.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 Heisenberg parameters.

Parameters

• atoms (ase.atoms.Atoms) –

• calculator (dict) –

Return type

asr.c2db.exchange.Result

class asr.c2db.exchange.Result(A, J, spin, N_nn, lam)

Parameters

• A (float) –

• J (float) –

• spin (float) –

• N_nn (int) –

• lam (float) –

property A: float

Single-ion anisotropy (out-of-plane) [meV]

property J: float

Nearest neighbor exchange coupling [meV]

property N_nn: int

Number of nearest neighbors

property lam: float

Anisotropic exchange (out-of-plane) [meV]

property spin: float

Maximum value of S_z at magnetic sites