Rigid Press

rigid_press

Original rigid press geometry optimizer (C implementation). May break crystal symmetry during optimization.

[rigid_press]
sr                  = 0.85
maxiter             = 400
natural_cutoff_mult = 1.1
debug_flag          = False

sr : float | default = 0.85.

Specific radius proportion for the cutoff matrix. Should be smaller than the value in [generation] (tighter packing).

maxiter : int | default = 400.

Maximum optimization iterations.

natural_cutoff_mult : float | default = 1.1.

Bond identification multiplier. Same as generation.

debug_flag : bool | default = False.

Write intermediate geometry.in files for debugging.

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symm_rigid_press

Symmetry-preserving rigid press geometry optimization. Uses scipy.optimize.minimize.

[symm_rigid_press]
sr                  = 0.85
method              = BFGS
int_scale           = 0.1
natural_cutoff_mult = 1.1
tol                 = 0.0001
vol_tol             = 10
maxiter             = 5000
debug_flag          = False

sr : float | default = 0.85.

Specific radius proportion for the cutoff matrix.

method : str | default = BFGS.

Scipy local optimizer (e.g. BFGS, L-BFGS-B, CG).

Note

Check out the scipy.optimize.minimize for more details.

int_scale : float | default = 0.1.

Scale factor for the regularized interatomic contact interaction.

natural_cutoff_mult : float | default = 1.1.

Bond identification multiplier.

tol : float | default = 0.01.

Convergence tolerance for the optimizer.

vol_tol : float | default = 10.

Volume tolerance in \(\mathrm{\AA}^3\).

maxiter : int | default = 5000.

Maximum optimization iterations.

debug_flag : bool | default = False.

Write intermediate geometry files for debugging.