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sjplimp 2008-04-11 20:09:19 +00:00
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38
doc/lattice.html
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@ -15,7 +15,7 @@
</P>
<PRE>lattice style scale keyword values ...
</PRE>
<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>diamond</I> or <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>custom</I>
<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> or <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>custom</I>
<LI>scale = scale factor between lattice and simulation box
@ -73,9 +73,9 @@ underlying problem geometry is atoms on a lattice.
</P>
<P>The lattice style must be consistent with the dimension of the
simulation - see the <A HREF = "dimension.html">dimension</A> command. Styles <I>sc</I>
or <I>bcc</I> or <I>fcc</I> or <I>diamond</I> are for 3d problems. Styles <I>sq</I> or
<I>sq2</I> or <I>hex</I> are for 2d problems. Style <I>custom</I> can be used for
either 2d or 3d problems.
or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> are for 3d problems. Styles
<I>sq</I> or <I>sq2</I> or <I>hex</I> are for 2d problems. Style <I>custom</I> can be
used for either 2d or 3d problems.
</P>
<P>A lattice consists of a unit cell, a set of basis atoms within that
cell, and a set of transformation parameters (scale, origin, orient)
@ -89,22 +89,24 @@ minimum volume.
<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 0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0. The placement of
the basis atoms within the unit cell are described in any solid-state
physics text. A <I>sc</I> lattice has 1 basis atom at the
lower-left-bottom corner of the cube. A <I>bcc</I> lattice has 2 basis
atoms, one at the corner and one at the center of the cube. A <I>fcc</I>
lattice has 4 basis atoms, one at the corner and 3 at the cube face
centers. A <I>diamond</I> lattice has 8 basis atoms.
1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style <I>hcp</I> has a1 = 1 0 0, a2 = 0
sqrt(3) 0, and a3 = 0 0 sqrt(8/3). The placement of the basis atoms
within the unit cell are described in any solid-state physics text. A
<I>sc</I> lattice has 1 basis atom at the lower-left-bottom corner of the
cube. A <I>bcc</I> lattice has 2 basis atoms, one at the corner and one at
the center of the cube. A <I>fcc</I> lattice has 4 basis atoms, one at the
corner and 3 at the cube face centers. A <I>hcp</I> lattice has 4 basis
atoms, two in the z = 0 plane and 2 in the z = 0.5 plane. A <I>diamond</I>
lattice has 8 basis atoms.
</P>
<P>Lattices of style <I>sq</I> and <I>sq2</I> are 2d lattices that define a square
unit cell with edge length = 1.0. This means a1 = 1.0 0.0 0.0 and a2
= 0.0 1.0 0.0. A <I>sq</I> lattice has 1 basis atom at the lower-left
corner of the square. A <I>sq2</I> lattice has 2 basis atoms, one at the
corner and one at the center of the square. A <I>hex</I> style is also a
2d lattice, but the unit cell is rectangular, with a1 = 1.0 0.0 0.0
and a2 = 0.0 sqrt(3.0) 0.0. It has 2 basis atoms, one at the corner
and one at the center of the rectangle.
unit cell with edge length = 1.0. This means a1 = 1 0 0 and a2 = 0 1
0. A <I>sq</I> lattice has 1 basis atom at the lower-left corner of the
square. A <I>sq2</I> lattice has 2 basis atoms, one at the corner and one
at the center of the square. A <I>hex</I> style is also a 2d lattice, but
the unit cell is rectangular, with a1 = 1 0 0 and a2 = 0 sqrt(3) 0.
It has 2 basis atoms, one at the corner and one at the center of the
rectangle.
</P>
<P>A lattice of style <I>custom</I> allows you to specify a1, a2, a3, and a
list of basis atoms to put in the unit cell. By default, a1,a2,a3 are

38
doc/lattice.txt
View File

@ -12,7 +12,7 @@ lattice command :h3
lattice style scale keyword values ... :pre
style = {none} or {sc} or {bcc} or {fcc} or {diamond} or \
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}:
@ -65,9 +65,9 @@ underlying problem geometry is atoms on a lattice.
The lattice style must be consistent with the dimension of the
simulation - see the "dimension"_dimension.html command. Styles {sc}
or {bcc} or {fcc} or {diamond} are for 3d problems. Styles {sq} or
{sq2} or {hex} are for 2d problems. Style {custom} can be used for
either 2d or 3d problems.
or {bcc} or {fcc} or {hcp} or {diamond} are for 3d problems. Styles
{sq} or {sq2} or {hex} are for 2d problems. Style {custom} can be
used for either 2d or 3d problems.
A lattice consists of a unit cell, a set of basis atoms within that
cell, and a set of transformation parameters (scale, origin, orient)
@ -81,22 +81,24 @@ minimum volume.
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 0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0. The placement of
the basis atoms within the unit cell are described in any solid-state
physics text. A {sc} lattice has 1 basis atom at the
lower-left-bottom corner of the cube. A {bcc} lattice has 2 basis
atoms, one at the corner and one at the center of the cube. A {fcc}
lattice has 4 basis atoms, one at the corner and 3 at the cube face
centers. A {diamond} lattice has 8 basis atoms.
1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style {hcp} has a1 = 1 0 0, a2 = 0
sqrt(3) 0, and a3 = 0 0 sqrt(8/3). The placement of the basis atoms
within the unit cell are described in any solid-state physics text. A
{sc} lattice has 1 basis atom at the lower-left-bottom corner of the
cube. A {bcc} lattice has 2 basis atoms, one at the corner and one at
the center of the cube. A {fcc} lattice has 4 basis atoms, one at the
corner and 3 at the cube face centers. A {hcp} lattice has 4 basis
atoms, two in the z = 0 plane and 2 in the z = 0.5 plane. A {diamond}
lattice has 8 basis atoms.
Lattices of style {sq} and {sq2} are 2d lattices that define a square
unit cell with edge length = 1.0. This means a1 = 1.0 0.0 0.0 and a2
= 0.0 1.0 0.0. A {sq} lattice has 1 basis atom at the lower-left
corner of the square. A {sq2} lattice has 2 basis atoms, one at the
corner and one at the center of the square. A {hex} style is also a
2d lattice, but the unit cell is rectangular, with a1 = 1.0 0.0 0.0
and a2 = 0.0 sqrt(3.0) 0.0. It has 2 basis atoms, one at the corner
and one at the center of the rectangle.
unit cell with edge length = 1.0. This means a1 = 1 0 0 and a2 = 0 1
0. A {sq} lattice has 1 basis atom at the lower-left corner of the
square. A {sq2} lattice has 2 basis atoms, one at the corner and one
at the center of the square. A {hex} style is also a 2d lattice, but
the unit cell is rectangular, with a1 = 1 0 0 and a2 = 0 sqrt(3) 0.
It has 2 basis atoms, one at the corner and one at the center of the
rectangle.
A lattice of style {custom} allows you to specify a1, a2, a3, and a
list of basis atoms to put in the unit cell. By default, a1,a2,a3 are