error

class error.NoInversionSymmetryError

An error class defined for not finding the inversion symmetry center.

class error.SlabOrientationError

An error class defined for wrong slab orientation error.

class error.NonCentralInversionSymmetryError

An error class defined for the slab model which does not have the inversion symmetry center located at the origin.

class error.PrimitiveStructureFinderError

An error class defined for wrong refined structure (some sites are lost or redundant).

class error.NonDefinedSelectiveDynamicsError

An error class defined for the slab model that does not have selective dynamics defined for all sites (selective dynamics is extremely useful in several steps).

class error.NonSlabError

An error class defined for the structure that is not a slab model (no enough vacuum region in the model).

class error.PolarSurfaceError(num_layers, num_fixed)

An error class defined for the polar surface.

Parameters:

• num_layers – Number of layers in the slab model.

• num_fixed – Number of fixed layers in the slab model.

class error.NonPolarSurfaceError(num_layers, num_fixed)

An error class defined for the non-polar surface.

Parameters:

• num_layers – Number of layers in the slab model.

• num_fixed – Number of fixed layers in the slab model.

class error.TooLargeSlabError

An error class defined for the too large slab model.

class error.InvalidCompositionError

An error class defined for the invalid user defined composition list to be enumerated.

class error.InvalidPhasesAlignError

An error class defined for the invalid phases used to calculate the alignment energy.

class error.NonIntegerError

An error class defined to check whether the after enumerated number of atoms is an integer with tolerance.

class error.IncompatibleSymmError

An error class defined to show that the user defined symmetric parameter is

not compatible with code determined symmetric parameter.