1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
|
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en">
<head>
<title>GAMGI Interfaces: Cell Create</title>
<link rel="icon" type="image/png" href="../../icon/gamgi16.png"/>
<link rel="stylesheet" type="text/css" href="../../css/base.css"/>
<link rel="stylesheet" type="text/css" href="../../css/notebook.css"/>
</head>
<body>
<h1>Cell Create</h1>
<div id="notebook">
<ul>
<li><a href="create_symmetry.html">Symmetry</a></li>
<li><a href="create_volume.html">Volume</a></li>
<li><a href="create_position.html">Position</a></li>
<li><span>Origin</span></li>
<li><a href="create_view.html">View</a></li>
</ul>
</div>
<div class="contents">
Define here the location of the node (0 0 0).
<h3>O1, O2, O3</h3>
These entries provide the coordinates of the node in the lower-left
corner of the cell where the new origin is, calculated with conventional
or primitive cell vectors. When the lattice is primitive or vectors are
primitive, this corner node becomes the new origin node (0 0 0) and no more
coordinates are needed.
<p/>
The cell position, given by the coordinates x,y,z of the origin node,
is not affected by a change in the origin node, so the new origin node
must occupy the position kept by the previous origin node, forcing a
cell translation. The new cell origin can be outside the current cell volume.
<h3>O4</h3>
When the lattice is centered and vectors are conventional,
a fourth coordinate <b>o4</b> is needed to point the new origin
node (000) to one of the centered nodes. By default, <b>o4</b>
is <b>000</b>, so no change is introduced. When the cell lattice
is primitive <b>P</b> or the vectors defining the origin are primitive,
that is the only possible value for <b>o4</b>. For I, C, F, R centered
lattices, <b>o4</b> can also take the values:
<pre>
<b>I</b>: <b>111</b>
<b>C</b>: <b>110</b>
<b>F</b>: <b>110</b>, <b>101</b>, <b>011</b>
<b>R</b>: <b>211</b>, <b>122</b>
</pre>
corresponding to the numerators of the inner node coordinates,
(1/2 1/2 1/2) for <b>I</b> lattices, (1/2 1/2 0) for <b>C</b>
lattices, (0 1/2 1/2) (1/2 0 1/2) (1/2 1/2 0) for <b>F</b>
lattices and (1/3 2/3 2/3) (2/3 1/3 1/3) for <b>R</b> lattices.
<h3>Vectors</h3>
Indicate the type of cell vectors, <b>Conventional</b> or <b>Primitive</b>,
used to determine the node with <b>o1</b>, <b>o2</b>, <b>o3</b> coordinates,
as described above. When <b>o4</b> is not <b>000</b>, a centered cell is
involved and <b>Vectors</b> must be <b>Conventional</b>.
<h3>Axes</h3>
Controls whether cell axes are visible. Axes are positioned at node
(0 0 0), and can be represented either by conventional or by primitive
vectors. The three axes use the rgb color scheme: red for the first
axis, green for the second and blue for the third.
<h3>Vectors</h3>
Indicate the type of cell vectors to show, <b>Conventional</b>
or <b>Primitive</b>. These are totally independent of the vectors
used to indicate the node (0 0 0).
</div>
<div id="bottom">
<a href="../../index.shtml">Home</a>
</div>
</body>
</html>
|
