Relaxer

class atomate2.forcefields.utils.Relaxer(calculator, optimizer='FIRE', relax_cell=True, fix_symmetry=False, symprec=1e-2)

Bases: object

Relaxer is a class for structural relaxation.

Parameters:

• calculator (Calculator)

• optimizer (Optimizer | str)

• relax_cell (bool)

• fix_symmetry (bool)

• symprec (float)

relax(atoms, fmax=0.1, steps=500, traj_file=None, interval=1, verbose=False, cell_filter=FrechetCellFilter, **kwargs)

Relax the structure.

Parameters:

• atoms (Atoms) – The atoms for relaxation.

• fmax (float) – Total force tolerance for relaxation convergence.

• steps (int) – Max number of steps for relaxation.

• traj_file (str) – The trajectory file for saving.

• interval (int) – The step interval for saving the trajectories.

• verbose (bool) – If True, screen output will be shown.

• **kwargs – Further kwargs.

• cell_filter (Filter)

Return type:

dict including optimized structure and the trajectory