displace_structure

atomate2.common.jobs.anharmonicity.displace_structure(phonon_supercell, force_constants=None, temp=300, one_shot=True, seed=None, mode_resolved=False, n_samples=1)[source]

Calculate the displaced structure.

Procedure defined in doi.org/10.1103/PhysRevB.94.075125. Displaced supercell = Original supercell + Displacements

Parameters:

  • phonon_supercell (Structure) – Supercell to distort

  • force_constants (ForceConstants) – Force constants calculated from phonopy

  • temp (float) – Temperature (in K) to displace structure at

  • one_shot (bool) – If false, uses a normally distributed random number for zeta. The default is true.

  • seed (int | None) – Seed to use for the random number generator (only used if one_shot_approx == False)

  • mode_resolved (bool) – If true, calculate the mode-resolved sigma^A. This is false by default.

  • n_samples (int) – Number of samples to generate (must be >= 1). An error is raised if n_samples == 1 and mode_resolved == True

Returns:

List of displaced Pymatgen structures

Return type:

list[Structure]