Commit 2 JT 031219

min_modify keyword values ... :pre

one or more keyword/value pairs may be listed :ulb,l

keyword = {dmax} or {line}

keyword = {dmax} or {line} or {alpha_damp} or {discret_factor}

  {dmax} value = max

    max = maximum distance for line search to move (distance units)

  {line} value = {backtrack} or {quadratic} or {forcezero}

    backtrack,quadratic,forcezero = style of linesearch to use :pre

    backtrack,quadratic,forcezero = style of linesearch to use 

  {alpha_damp} value = damping

    damping = fictitious Gilbert damping for spin minimization (adim)

  {discret_factor} value = factor

    factor = defines a dividing factor for adaptive spin timestep (adim) :pre

:ule

[Examples:]

that difference may be smaller than machine epsilon even if atoms

could move in the gradient direction to reduce forces further.

Keywords {alpha_damp} and {discret_factor} only make sense when

a {spinmin} minimization style is declared. 

[Restrictions:] none

[Related commands:]

min_style style :pre

style = {cg} or {hftn} or {sd} or {quickmin} or {fire} :ul

style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spinmin} :ul

[Examples:]

min_style cg

min_style spinmin

min_style fire :pre

[Description:]

of each atom is initialized to 0.0 by this style, at the beginning of

a minimization.

Style {spinmin} is a damped spin dynamics with a variable 

timestep as described in "(Tranchida)"_#Tranchida.

The value of the fictitious Gilbert damping and of the dividing

factor for the adaptive timestep can be modified by the

{alpha_damp} and {discret_factor} options respectively. 

Those options can be defined using the "min_modify"_min_modify.html 

command.

Either the {quickmin} and {fire} styles are useful in the context of

nudged elastic band (NEB) calculations via the "neb"_neb.html command.

The {spinmin} style is useful in the context of geodesic nudged 

elastic band (GNEB) calculations via the "neb/spin"_neb_spin.html

command.

NOTE: The damped dynamic minimizers use whatever timestep you have

defined via the "timestep"_timestep.html command.  Often they will

converge more quickly if you use a timestep about 10x larger than you