- style = cg or hftn or sd or quickmin or fire
min_style cg min_style fire
Choose a minimization algorithm to use when a minimize command is performed.
Style cg is the Polak-Ribiere version of the conjugate gradient (CG) algorithm. At each iteration the force gradient is combined with the previous iteration information to compute a new search direction perpendicular (conjugate) to the previous search direction. The PR variant affects how the direction is chosen and how the CG method is restarted when it ceases to make progress. The PR variant is thought to be the most effective CG choice for most problems.
Style hftn is a Hessian-free truncated Newton algorithm. At each iteration a quadratic model of the energy potential is solved by a conjugate gradient inner iteration. The Hessian (second derivatives) of the energy is not formed directly, but approximated in each conjugate search direction by a finite difference directional derivative. When close to an energy minimum, the algorithm behaves like a Newton method and exhibits a quadratic convergence rate to high accuracy. In most cases the behavior of hftn is similar to cg, but it offers an alternative if cg seems to perform poorly. This style is not affected by the min_modify command.
Style sd is a steepest descent algorithm. At each iteration, the search direction is set to the downhill direction corresponding to the force vector (negative gradient of energy). Typically, steepest descent will not converge as quickly as CG, but may be more robust in some situations.
Style quickmin is a damped dynamics method described in (Sheppard), where the damping parameter is related to the projection of the velocity vector along the current force vector for each atom. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization.
Style fire is a damped dynamics method described in (Bitzek), which is similar to quickmin but adds a variable timestep and alters the projection operation to maintain components of the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization.
Either the quickmin and fire styles are useful in the context of nudged elastic band (NEB) calculations via the neb command.
The damped dynamic minimizers use whatever timestep you have defined via the timestep command. Often they will converge more quickly if you use a timestep about 10x larger than you would normally use for dynamics simulations.
(Sheppard) Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106 (2008). See ref 1 in this paper for original reference to Qmin in Jonsson, Mills, Jacobsen.
(Bitzek) Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett, 97, 170201 (2006).