internal_strain¶

The internal strain is the derivative of energy with respect to displacement and strain.

The internal strain tensor characterizes the deformation within a material at a microscopic level. It is a symmetric 3 x 3 matrix per displacement and describes the coupling between the displacement of atoms and the strain on the system. Specifically, it reveals how atoms would move under strain or which stress occurs when the atoms are displaced. VASP computes the internal strain with linear response and this class provides access to the resulting data.

print()¶

Print a string representation of this instance.

read(*args, **kwargs)¶

Convenient wrapper around to_dict. Check that function for examples and optional arguments.

selections()¶

Returns possible alternatives for this particular quantity VASP can produce.

The returned dictionary contains a single item with the name of the quantity mapping to all possible selections. Each of these selection may be passed to other functions of this quantity to select which output of VASP is used.

Returns:

The key indicates this quantity and the values possible choices for arguments to other functions of this quantity.

Return type:

dict

to_dict()¶

Read the internal strain to a dictionary.

Returns:

The dictionary contains the structure of the system. As well as the internal strain tensor for all ions. The internal strain is the derivative of the energy with respect to ionic position and strain of the cell.

Return type:

dict