elastic_modulus¶

The elastic modulus is the second derivative of the energy with respect to strain.

The elastic modulus, also known as the modulus of elasticity, is a measure of a material’s stiffness and its ability to deform elastically in response to an applied force. It quantifies the ratio of stress (force per unit area) to strain (deformation) in a material within its elastic limit. You can use this class to extract the elastic modulus of a linear response calculation. There are two variants of the elastic modulus: (i) in the clamped-ion one, the cell is deformed but the ions are kept in their positions; (ii) in the relaxed-ion one the atoms are allowed to relax when the cell is deformed.

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 clamped-ion and relaxed-ion elastic modulus into a dictionary.

Returns:

Contains the level of approximation and its associated elastic modulus.

Return type:

dict