amorphize

amorphize(configuration, method, filename, object_id, amorphous_density=None, optimize_geometry_parameters=None)

Amorphizes the configuration using a particular method and saving the temporal results (for restarting or visualization) in filename

Parameters:

• configuration (BulkConfiguration) – The configuration to amorphize, with an attached calculator

• method (TimeStampedForceBiasMonteCarloMeltQuench | MolecularDynamicsMeltQuench) – Amorphization method.

• filename (str) – File name to save restart information

• object_id (str) – Identification (label) for objects saved in the filename

• amorphous_density (PhysicalQuantity of type mass per volume) – The target density of the amorphous structure. If not value is given, then the density will be the same as the configuration.
  Default: None

• optimize_geometry_parameters (OptimizeGeometryParameters) – Options to be used during final optimization step
  Default: OptimizeGeometryParameters defaults

Returns:

An amorphized configuration

Return type:

BulkConfiguration

Example

This function requires the specification of a particular method to produce the amorphous material:

method = MolecularDynamicsMeltQuench(amorphous_quality=0.75)
amorphous = amorphize(reference, method, 'amorphous-Si.hdf5', 'amorphous')