\(\renewcommand{\AA}{\text{Å}}\)

# min_modify command¶

## Syntax¶

```
min_modify keyword values ...
```

one or more keyword/value pairs may be listed

keyword =

*dmax*or*line*or*norm*or*alpha_damp*or*discrete_factor*or*integrator*or*abcfire*or*tmax**dmax*value = max max = maximum distance for line search to move (distance units)*line*value =*backtrack*or*quadratic*or*forcezero*or*spin_cubic*or*spin_none*backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use*norm*value =*two*or*inf*or*max*two = Euclidean two-norm (length of 3N vector) inf = max force component across all 3-vectors max = max force norm across all 3-vectors*alpha_damp*value = damping damping = fictitious magnetic damping for spin minimization (adim)*discrete_factor*value = factor factor = discretization factor for adaptive spin timestep (adim)*integrator*value =*eulerimplicit*or*verlet*or*leapfrog*or*eulerexplicit*time integration scheme for fire minimization*abcfire*value = yes or no (default no) yes = use ABC-FIRE variant of fire minimization style no = use default FIRE variant of fire minimization style*tmax*value = factor factor = maximum adaptive timestep for fire minimization (adim)

## Examples¶

```
min_modify dmax 0.2
min_modify integrator verlet tmax 4
```

## Description¶

This command sets parameters that affect the energy minimization algorithms selected by the min_style command. The various settings may affect the convergence rate and overall number of force evaluations required by a minimization, so users can experiment with these parameters to tune their minimizations.

The *cg* and *sd* minimization styles have an outer iteration and an
inner iteration which is steps along a one-dimensional line search in
a particular search direction. The *dmax* parameter is how far any
atom can move in a single line search in any dimension (x, y, or z).
For the *quickmin* and *fire* minimization styles, the *dmax* setting
is how far any atom can move in a single iteration (timestep). Thus a
value of 0.1 in real units means no atom will move
further than 0.1 Angstroms in a single outer iteration. This prevents
highly overlapped atoms from being moved long distances (e.g. through
another atom) due to large forces.

The choice of line search algorithm for the *cg* and *sd* minimization
styles can be selected via the *line* keyword. The default
*quadratic* line search algorithm starts out using the robust
backtracking method described below. However, once the system gets
close to a local minimum and the linesearch steps get small, so that
the energy is approximately quadratic in the step length, it uses the
estimated location of zero gradient as the linesearch step, provided
the energy change is downhill. This becomes more efficient than
backtracking for highly-converged relaxations. The *forcezero* line
search algorithm is similar to *quadratic*. It may be more
efficient than *quadratic* on some systems.

The backtracking search is robust and should always find a local energy minimum. However, it will “converge” when it can no longer reduce the energy of the system. Individual atom forces may still be larger than desired at this point, because the energy change is measured as the difference of two large values (energy before and energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further.

The choice of a norm can be modified for the min styles *cg*, *sd*, *quickmin*, *fire*, *fire/old*, *spin*, *spin/cg* and
*spin/lbfgs* using the *norm* keyword. The default *two* norm computes
the 2-norm (Euclidean length) of the global force vector:

The *max* norm computes the length of the 3-vector force
for each atom (2-norm), and takes the maximum value of those across
all atoms

The *inf* norm takes the maximum component across the forces of
all atoms in the system:

For the min styles *spin*, *spin/cg* and *spin/lbfgs*, the force
norm is replaced by the spin-torque norm.

Keywords *alpha_damp* and *discrete_factor* only make sense when
a min_spin command is declared.
Keyword *alpha_damp* defines an analog of a magnetic damping.
It defines a relaxation rate toward an equilibrium for a given
magnetic system.
Keyword *discrete_factor* defines a discretization factor for the
adaptive timestep used in the *spin* minimization.
See min_spin for more information about those
quantities.

The choice of a line search algorithm for the *spin/cg* and
*spin/lbfgs* styles can be specified via the *line* keyword. The
*spin_cubic* and *spin_none* keywords only make sense when one of those two
minimization styles is declared. The *spin_cubic* performs the line
search based on a cubic interpolation of the energy along the search
direction. The *spin_none* keyword deactivates the line search
procedure. The *spin_none* is a default value for *line* keyword for
both *spin/lbfgs* and *spin/cg*. Convergence of *spin/lbfgs* can be
more robust if *spin_cubic* line search is used.

The Newton *integrator* used for *fire* minimization can be selected to
be either the symplectic Euler (*eulerimplicit*), velocity Verlet (*verlet*), Leapfrog (*leapfrog*) or non-symplectic forward Euler
(*eulerexplicit* ). The keyword *tmax* defines the maximum value for
the adaptive timestep during a *fire* minimization. It is a
multiplication factor applied to the current timestep
(not in time unit). For example, *tmax* = 4.0 with a timestep of 2fs, means that the maximum value the timestep can reach
during a *fire* minimization is 4fs. Note that parameter defaults has
been chosen to be reliable in most cases, but one should consider
adjusting timestep and *tmax* to optimize the
minimization for large or complex systems. Other parameters of the
*fire* minimization can be tuned (*tmin*, *delaystep*, *dtgrow*,
*dtshrink*, *alpha0*, and *alphashrink*). Please refer to the
references describing the min_style *fire*. An
additional stopping criteria *vdfmax* is used by *fire* in order to
avoid unnecessary looping when it is reasonable to think the system will
not be relaxed further. Note that in this case the system will NOT have
reached your minimization criteria. This could happen when the system
comes to be stuck in a local basin of the phase space. *vdfmax* is the
maximum number of consecutive iterations with P(t) < 0.

New in version 8Feb2023.

The *abcfire* keyword allows to activate the ABC-FIRE variant of the
*fire* minimization algorithm. ABC-FIRE introduces an additional factor
that modifies the bias and scaling of the velocities of the atoms during
the mixing step (Echeverri Restrepo). This
can lead to faster convergence of the minimizer.

The min_style *fire* is an optimized implementation of
min_style *fire/old*. It can however behave similarly
to the *fire/old* style by using the following set of parameters:

```
min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 &
dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 &
vdfmax 100000 halfstepback no initialdelay no
```

## Restrictions¶

For magnetic GNEB calculations, only *spin_none* value for *line*
keyword can be used when minimization styles *spin/cg* and *spin/lbfgs* are
employed. See neb/spin for more explanation.

## Default¶

The option defaults are dmax = 0.1, line = quadratic and norm = two.

For the *spin*, *spin/cg* and *spin/lbfgs* styles, the option
defaults are alpha_damp = 1.0, discrete_factor = 10.0, line =
spin_none, and norm = euclidean.

For the *fire* style, the option defaults are integrator =
eulerimplicit, tmax = 10.0, tmin = 0.02, delaystep = 20, dtgrow = 1.1,
dtshrink = 0.5, alpha0 = 0.25, alphashrink = 0.99, vdfmax = 2000,
halfstepback = yes and initialdelay = yes.

**(EcheverriRestrepo)** Echeverri Restrepo, Andric, Comput Mater Sci, 218, 111978 (2023).