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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9914 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-05-24 19:03:04 +00:00
parent db8eda0253
commit b7930c959c
2 changed files with 28 additions and 30 deletions
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29
doc/lattice.html
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@ -19,11 +19,8 @@
<LI>scale = scale factor between lattice and simulation box
<PRE> for style <I>none</I>:
scale is not specified (nor any optional arguments)
for all other styles:
scale = reduced density rho* (for LJ units)
scale = lattice constant in distance units (for non-LJ units)
<PRE> scale = reduced density rho* (for LJ units)
scale = lattice constant in distance units (for all other units)
</PRE>
<LI>zero or more keyword/value pairs may be appended
@ -50,7 +47,7 @@ lattice hex 0.85
lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice none
lattice none 2.0
</PRE>
<P><B>Description:</B>
</P>
@ -87,6 +84,16 @@ minimum volume.
</P>
<HR>
<P>A lattice of style <I>none</I> does not define a unit cell and basis set,
so it cannot be used with the <A HREF = "create_atoms.html">create_atoms</A>
command. However it does define a lattice spacing via the specified
scale parameter. As explained above the lattice spacings in x,y,z can
be used by other commands as distance units. No additional
keyword/value pairs can be specified for the <I>none</I> style. By
default, a "lattice none 1.0" is defined, which means the lattice
spacing is the same as one distance unit, as defined by the
<A HREF = "units.html">units</A> command.
</P>
<P>Lattices of style <I>sc</I>, <I>fcc</I>, <I>bcc</I>, and <I>diamond</I> are 3d lattices
that define a cubic unit cell with edge length = 1.0. This means a1 =
1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style <I>hcp</I> has a1 = 1 0 0, a2 = 0
@ -217,14 +224,6 @@ spacings should be decipherable.
</P>
<HR>
<P>The command "lattice none" can be used to turn off a previous lattice
definition. Any command that attempts to use the lattice directly
(<A HREF = "create_atoms.html">create_atoms</A>) or associated lattice spacings will
then generate an error. No additional arguments need be used with
"lattice none".
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>The <I>a1,a2,a3,basis</I> keywords can only be used with style <I>custom</I>.
@ -236,7 +235,7 @@ then generate an error. No additional arguments need be used with
</P>
<P><B>Default:</B>
</P>
<PRE>lattice none
<PRE>lattice none 1.0
</PRE>
<P>For other lattice styles, the option defaults are origin = 0.0 0.0
0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,

29
doc/lattice.txt
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@ -15,11 +15,8 @@ lattice style scale keyword values ... :pre
style = {none} or {sc} or {bcc} or {fcc} or {hcp} or {diamond} or \
{sq} or {sq2} or {hex} or {custom} :ulb,l
scale = scale factor between lattice and simulation box :l
for style {none}:
scale is not specified (nor any optional arguments)
for all other styles:
scale = reduced density rho* (for LJ units)
scale = lattice constant in distance units (for non-LJ units) :pre
scale = reduced density rho* (for LJ units)
scale = lattice constant in distance units (for all other units) :pre
zero or more keyword/value pairs may be appended :l
keyword = {origin} or {orient} or {spacing} or {a1} or {a2} or {a3} or {basis} :l
{origin} values = x y z
@ -42,7 +39,7 @@ lattice hex 0.85
lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice none :pre
lattice none 2.0 :pre
[Description:]
@ -79,6 +76,16 @@ minimum volume.
:line
A lattice of style {none} does not define a unit cell and basis set,
so it cannot be used with the "create_atoms"_create_atoms.html
command. However it does define a lattice spacing via the specified
scale parameter. As explained above the lattice spacings in x,y,z can
be used by other commands as distance units. No additional
keyword/value pairs can be specified for the {none} style. By
default, a "lattice none 1.0" is defined, which means the lattice
spacing is the same as one distance unit, as defined by the
"units"_units.html command.
Lattices of style {sc}, {fcc}, {bcc}, and {diamond} are 3d lattices
that define a cubic unit cell with edge length = 1.0. This means a1 =
1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style {hcp} has a1 = 1 0 0, a2 = 0
@ -209,14 +216,6 @@ spacings should be decipherable.
:line
The command "lattice none" can be used to turn off a previous lattice
definition. Any command that attempts to use the lattice directly
("create_atoms"_create_atoms.html) or associated lattice spacings will
then generate an error. No additional arguments need be used with
"lattice none".
:line
[Restrictions:]
The {a1,a2,a3,basis} keywords can only be used with style {custom}.
@ -228,7 +227,7 @@ The {a1,a2,a3,basis} keywords can only be used with style {custom}.
[Default:]
lattice none :pre
lattice none 1.0 :pre
For other lattice styles, the option defaults are origin = 0.0 0.0
0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,