EOS Deformation¶

EOSTransformation ¶

EOSTransformation(
    start: float = -0.1, stop: float = 0.1, num: int = 11
)

Generates deformed structures for EOS (Equation of State) calculations.

Initializes the EOSTransformation object.

Parameters:

Name	Type	Description	Default
`start`	`float`	The starting strain value to apply to the structure. Defaults to -0.1.	`-0.1`
`stop`	`float`	The stopping strain value to apply to the structure. Defaults to 0.1.	`0.1`
`num`	`int`	The number of strain values to generate between the start and stop. Defaults to 11.	`11`

Note

The start and stop parameters define the range of strains to apply, while num determines how many evenly spaced strain values will be generated within that range.

Raises:

Type	Description
`ValueError`	If `num` is less than 3, since fitting an equation of state requires at least 3 energy-volume points.

apply_transformation ¶

apply_transformation(
    structure: Structure,
) -> list[Structure]

Generate deformed structures for EOS calculations.

Scales the lattice vectors of the input structure according to each strain value.

Parameters:

Name	Type	Description	Default
`structure`	`Structure`	The initial, undeformed structure to be used for EOS calculations.	required

Returns:

Type	Description
`list[Structure]`	list[Structure]: The deformed structures generated for EOS calculations.