Molecular Dynamics

[md]
phonon_file = path/to/phonopy/trajectory.son
temperatures = [300, 600]
supercell_matrix = [1, 1, 1]
{The rest of the MD parameters described in [md]}

Sections#

[md]#

phonon_file#

str: The trajectory file used for generating the thermally displaced structures

supercell_matrix:#

list(int): The supercell matrix for the calculation, if not given use the one from the phonopy calculation. If the supercell matrix is different from the one in the phonon_file the phonopy force constants will be remapped onto the new supercell.

temperatures:#

list(float): list of temperatures to calculate the anharmonicity at