Commit 81a4d293 authored by julient31's avatar julient31
Browse files

Commit4 JT 032519 

- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
parent 30be5e94

doc/src/lammps.book

+1 −0
Original line number Diff line number Diff line
@@ -175,6 +175,7 @@ mass.html 
message.html

min_modify.html

min_style.html

min_spin.html

minimize.html

molecule.html

neb.html

doc/src/min_modify.txt

+5 −5
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@@ -13,14 +13,14 @@ min_modify command :h3 
min_modify keyword values ... :pre



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

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

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

  {alpha_damp} value = damping

    damping = fictitious Gilbert damping for spin minimization (adim)

  {discret_factor} value = factor

  {discrete_factor} value = factor

    factor = discretization factor for adaptive spin timestep (adim) :pre

:ule
@@ -69,16 +69,16 @@ 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.



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

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

a "min_spin"_min_spin.html command is declared. 

Keyword {alpha_damp} defines an analog of a magnetic Gilbert

damping. It defines a relaxation rate toward an equilibrium for

a given magnetic system. 

Keyword {discret_factor} defines a discretization factor for the

Keyword {discrete_factor} defines a discretization factor for the

adaptive timestep used in the {spin} minimization. 

See "min_spin"_min_spin.html for more information about those

quantities. 

Default values are alpha_damp = 1.0 and discret_factor = 10.0.

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



[Restrictions:] none

doc/src/min_spin.txt

+7 −9
Original line number Diff line number Diff line
@@ -3,7 +3,6 @@ 
:link(lws,http://lammps.sandia.gov)

:link(ld,Manual.html)

:link(lc,Commands_all.html)



:line



min_style spin command :h3
@@ -14,8 +13,7 @@ min_style spin :pre 


[Examples:]



min_style 	spin

min_modify      alpha_damp 1.0 discret_factor 10.0 :pre

min_style 	spin :pre 



[Description:]
@@ -33,19 +31,19 @@ Lambda can be defined by setting the {alpha_damp} keyword with the 
"min_modify"_min_modify.html command. 



The minimization procedure solves this equation using an

adaptive timestep. The value of this timestep is conditionned 

adaptive timestep. The value of this timestep is defined 

by the largest precession frequency that has to be solved in the 

system:



:c,image(Eqs/min_spin_timestep.jpg)



with |omega|_{max} the norm of the largest precession frequency

with {|omega|_{max}} the norm of the largest precession frequency

in the system (across all processes, and across all replicas if a

spin/neb calculation is performed). 



Kappa defines a discretization factor {discret_factor} for the 

Kappa defines a discretization factor {discrete_factor} for the 

definition of this timestep. 

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

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

command.



NOTE: The {spin} style replaces the force tolerance by a torque
@@ -54,7 +52,7 @@ tolerance. See "minimize"_minimize.html for more explanation. 
[Restrictions:] 



This minimization procedure is only applied to spin degrees of

fredom for a frozen lattice configuration.

freedom for a frozen lattice configuration.



[Related commands:]
@@ -63,5 +61,5 @@ fredom for a frozen lattice configuration. 


[Default:]



The option defaults are alpha_damp = 1.0 and discret_factor =

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

10.0.

examples/SPIN/spinmin/in.spinmin.bfo

+1 −1
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@@ -51,5 +51,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz 
dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]



min_style	spin

min_modify 	alpha_damp 1.0 discret_factor 10.0

min_modify 	alpha_damp 1.0 discrete_factor 10.0

minimize        1.0e-10 0.0 1000 100

examples/SPIN/spinmin/in.spinmin.iron

+1 −1
Original line number Diff line number Diff line
@@ -51,5 +51,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz 
dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]



min_style	spin

min_modify 	alpha_damp 1.0 discret_factor 10.0

min_modify 	alpha_damp 1.0 discrete_factor 10.0

minimize        1.0e-10 1.0e-10 100000 1000

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