ASE Optimizers¶

To use BFGS or LBFGS, combine the optimizer and energy method in the task name (e.g. lbfgs_maceoff), and configure each in its own section.

`lbfgs`¶

Wrapper around ase.optimize.LBFGS.

[lbfgs]
energy_method   = maceoff
fmax            = 0.01
steps           = 500
cell_opt        = True
fix_sym         = True

energy_method : str.: Energy calculator to use (e.g. maceoff, uma, aims). Must match a configured energy section.
fmax : float.: Maximum force convergence criterion in eV/A.
steps : int.: Maximum number of optimization steps.
cell_opt : bool.: Optimize the unit cell using FrechetCellFilter.
fix_sym : bool.: Apply FixSymmetry constraint during optimization.

`bfgs`¶

Wrapper around ase.optimize.BFGS. Same options as lbfgs.

[bfgs]
energy_method   = maceoff
fmax            = 0.01
steps           = 500
cell_opt        = True
fix_sym         = True

energy_method : str.: Energy calculator to use.
fmax : float.: Maximum force convergence criterion in eV/A.
steps : int.: Maximum number of optimization steps.
cell_opt : bool.: Optimize the unit cell using FrechetCellFilter.
fix_sym : bool.: Apply FixSymmetry constraint during optimization.