-
Notifications
You must be signed in to change notification settings - Fork 864
/
input_exciting1.xml
40 lines (40 loc) · 2.01 KB
/
input_exciting1.xml
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
<input xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://xml.exciting-code.org/excitinginput.xsd">
<title>Na4 Cl4</title>
<structure speciespath="./">
<crystal scale="1.8897543768634038">
<basevect> 0.00000000 2.81000000 2.81000000</basevect>
<basevect> 2.81000000 0.00000000 2.81000000</basevect>
<basevect> 2.81000000 2.81000000 0.00000000</basevect>
</crystal>
<species speciesfile="Na.xml">
<atom coord=" 0.00000000 0.00000000 0.00000000" />
</species>
<species speciesfile="Cl.xml">
<atom coord=" 0.50000000 0.50000000 0.50000000" />
</species>
</structure>
<properties>
<bandstructure>
<plot1d>
<path steps="100">
<point coord=" 0.00000000 0.00000000 0.00000000" label="GAMMA" />
<point coord=" 0.50000000 0.00000000 0.50000000" label="X" />
<point coord=" 0.50000000 0.25000000 0.75000000" label="W" />
<point coord=" 0.37500000 0.37500000 0.75000000" label="K" />
<point coord=" 0.00000000 0.00000000 0.00000000" label="GAMMA" />
<point coord=" 0.50000000 0.50000000 0.50000000" label="L" />
<point coord=" 0.62500000 0.25000000 0.62500000" label="U" />
<point coord=" 0.50000000 0.25000000 0.75000000" label="W" />
<point coord=" 0.50000000 0.50000000 0.50000000" label="L" />
<point coord=" 0.37500000 0.37500000 0.75000000" label="K" />
</path>
</plot1d>
<plot1d>
<path steps="100">
<point coord=" 0.62500000 0.25000000 0.62500000" label="U" />
<point coord=" 0.50000000 0.00000000 0.50000000" label="X" />
</path>
</plot1d>
</bandstructure>
</properties>
</input>