Minimization

You can run a minimization by setting the propagator type to Minimization. The unique needed key is the minimizer algorithm to use for this simulation; you can also optionally set the criteria for minimization convergence.

[simulations.propagator]
type = "Minimization"
minimizer = {type = "SteepestDescent"}
criteria = {energy = "1e-5 kJ/mol", force2 = "1e-5 kJ^2/mol^2/A^2"}

The single minimization algorithm implemented is the steepest descent algorithm, that updates the coordinates of the atom following the energy gradient.

The minimization stops when the energy difference between the previous and the current step is lower than the energy criterion, or when the maximal squared norm of the atomic force is lower than the force2 criterion.