asr.exchange

Summary

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

Run this recipe through the CLI interface

$ asr run asr.exchange

or as a python module

$ python -m asr.exchange

Steps

asr.exchange

asr.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'})[source]

Extract Heisenberg parameters.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

Return type

asr.exchange.Result

class asr.exchange.Result(lam, J, spin, A, N_nn)[source]
Parameters
property A: float

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

Return type

float

property J: float

Nearest neighbor exchange coupling [meV]

Return type

float

property N_nn: int

Number of nearest neighbors

Return type

int

property lam: float

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

Return type

float

property spin: float

Maximum value of S_z at magnetic sites

Return type

float