CONTCAR¶

CONTCAR contains structural restart-data after a relaxation or MD simulation.

The CONTCAR contains the final structure of the VASP calculation. It can be used as input for the next calculation if desired. Depending on the particular setup the CONTCAR might contain additional information about the system such as the ion and lattice velocities.

plot(*args, **kwargs)¶

Wrapper around to_view() method.

This method will visualize the quantity in the structure. Please refer to the to_view() method for a documentation of the allowed arguments.

Returns:

A visualization of the quantity within the crystal structure.

Return type:

View

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()¶

Extract the structural data and the available additional data to a dictionary.

Returns:

Contains the final structure and information about the selective dynamics, lattice and ion velocities if available.

Return type:

dict

to_ngl(*args, **kwargs)¶

Convert the view to an NGL widget.

This method wraps the to_view() method and converts the resulting View to an NGL widget. The to_view() method documents all the possible arguments of this function.

Returns:

A widget to display the structure and other quantities in the unit cell.

Return type:

NGLWidget

to_view(supercell=None)¶

Generate a visualization of the final structure.

Parameters:

supercell (int or np.ndarray) – Scales all axes by the given factors.

Returns:

A 3d visualization of the structure.

Return type:

View