Commit JT 072319

pair_sph_rhosum.html

pair_sph_taitwater.html

pair_sph_taitwater_morris.html

pair_spin_dipole.html

pair_spin_dmi.html

pair_spin_exchange.html

pair_spin_magelec.html

min_modify keyword values ... :pre

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

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

keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none}

  {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 

  {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 

  {alpha_damp} value = damping

    damping = fictitious Gilbert damping for spin minimization (adim)

  {discrete_factor} value = factor

quantities. 

Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.

[Restrictions:] none

The choice of a line search algorithm for the {spin_oso_cg} and

{spin_oso_lbfgs} can be specified via the {line} keyword.

The {spin_cubic} and  {spin_none} only make sense when those two

when one of those two minimization styles is declared.

The {spin_cubic} keyword activates the line search procedure when 

the {spin_oso_cg} algorithm is used.

The {spin_none} keyword deactivates the line search procedure when 

the {spin_oso_lbfgs} algorithm is used.

[Restrictions:] The line search procedure of styles

{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic

NEB calculations. See "neb/spin"_neb_spin.html for more

explanation.

[Related commands:]

:line

min_style spin command :h3

min_style spin_oso_cg command :h3

min_style spin_oso_lbfgs command :h3

[Syntax:]

min_style spin :pre

min_style spin 

min_style spin_oso_cg 

min_style spin_oso_lbfgs :pre

[Examples:]

min_style 	spin :pre 

min_style 	spin_oso_lbfgs 

min_modify      discrete_factor 10.0 line_search 0 :pre 

[Description:]

{discrete_factor} can be defined with the "min_modify"_min_modify.html

command.

NOTE: The {spin} style replaces the force tolerance by a torque

Style {spin_oso_cg} defines an orthogonal spin optimization

(OSO) combined to a conjugate gradient (CG) algorithm. 

The "min_modify"_min_modify.html command can be used to

couple the {spin_oso_cg} to a line search procedure, and to modify the 

discretization factor {discrete_factor}. 

Style {spin_oso_lbfgs} defines an orthogonal spin optimization

(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 

(LBFGS) algorithm. 

By default, style {spin_oso_lbfgs} uses a line search procedure.

The "min_modify"_min_modify.html command can be used to

deactivate the line search procedure. 

For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, 

see their implementation reported in "(Ivanov)"_#Ivanov1.

NOTE: All the {spin} styles replace the force tolerance by a torque

tolerance. See "minimize"_minimize.html for more explanation. 

NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used

for magnetic NEB calculations only if the line search procedure

is deactivated. See "neb/spin"_neb_spin.html for more explanation. 

[Restrictions:] 

This minimization procedure is only applied to spin degrees of

The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =

10.0.

:line

:link(Ivanov1)

[(Ivanov)] Ivanov, Uzdin, Jonsson. arXiv preprint arXiv:1904.02669, (2019).

min_style style :pre

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

style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin}

or {spin_oso_cg} or {spin_oso_lbfgs} :ul

[Examples:]

Style {spin} is a damped spin dynamics with an adaptive 

timestep.

See the "min/spin"_min_spin.html doc page for more information.

Style {spin_oso_cg} uses an orthogonal spin optimization (OSO)

combined to a conjugate gradient (CG) approach to minimize spin

configurations. 

Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO)

combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno

(LBFGS) approach to minimize spin configurations. 

See the "min/spin"_min_spin.html doc page for more information

about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles.

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

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

Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful 

in the context of magnetic 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

the number of outer iterations or timesteps exceeds {maxiter}

the number of total force evaluations exceeds {maxeval} :ul

NOTE: the "minimization style"_min_style.html {spin} replaces

NOTE: the "minimization style"_min_style.html {spin},

{spin_oso_cg}, and {spin_oso_lbfgs} replace

the force tolerance {ftol} by a torque tolerance.

The minimization procedure stops if the 2-norm (length) of the 

global torque vector (defined as the cross product between the