atomistics.calculators.ase.calc_molecular_dynamics_thermal_expansion_with_ase

atomistics.calculators.ase.calc_molecular_dynamics_thermal_expansion_with_ase(structure: Atoms, ase_calculator: Calculator, temperature_start: float = 15.0, temperature_stop: float = 1500.0, temperature_step: float = 5.0, run: int = 100, thermo: int = 100, timestep: float = 0.09822694788464063, ttime: float = 9.822694788464064, pfactor: float = 120.44281717098323, externalstress: ndarray = array([0., 0., 0., 0., 0., 0.]), output_keys: Iterable[str] = ('temperatures', 'volumes')) → dict

Calculate thermal expansion using molecular dynamics simulation with ASE.

Parameters:

• structure (Atoms) – The atomic structure to simulate.

• ase_calculator (ASECalculator) – The ASE calculator to use for energy and force calculations.

• temperature_start (float, optional) – The starting temperature in Kelvin. Defaults to 15.0.

• temperature_stop (float, optional) – The stopping temperature in Kelvin. Defaults to 1500.0.

• temperature_step (float, optional) – The temperature step size in Kelvin. Defaults to 5.0.

• run (int, optional) – The number of MD steps to perform. Defaults to 100.

• thermo (int, optional) – The interval at which to print thermodynamic properties. Defaults to 100.

• timestep (float, optional) – The time step size in fs. Defaults to 1 * units.fs.

• ttime (float, optional) – The total time for the simulation in fs. Defaults to 100 * units.fs.

• pfactor (float, optional) – The pressure factor in GPa * fs^2. Defaults to 2e6 * units.GPa * (units.fs**2).

• externalstress (np.ndarray, optional) – The external stress tensor in bar. Defaults to np.array([0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) * units.bar.

• output_keys (list[str], optional) – The keys of the properties to include in the output dictionary. Defaults to OutputThermalExpansion.keys().

Returns:

A dictionary containing the calculated thermal expansion properties.

Return type:

dict