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 calculatormethod (
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')