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
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--Converted with LaTeX2HTML 2019.2 (Released June 5, 2019) -->
<HTML lang="EN">
<HEAD>
<TITLE>4.4 DFPT with the tetrahedron method</TITLE>
<META NAME="description" CONTENT="4.4 DFPT with the tetrahedron method">
<META NAME="keywords" CONTENT="user_guide">
<META NAME="resource-type" CONTENT="document">
<META NAME="distribution" CONTENT="global">
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=utf-8">
<META NAME="viewport" CONTENT="width=device-width, initial-scale=1.0">
<META NAME="Generator" CONTENT="LaTeX2HTML v2019.2">
<LINK REL="STYLESHEET" HREF="user_guide.css">
<LINK REL="next" HREF="node11.html">
<LINK REL="previous" HREF="node9.html">
<LINK REL="next" HREF="node11.html">
</HEAD>
<BODY >
<!--Navigation Panel-->
<A
HREF="node11.html">
<IMG WIDTH="37" HEIGHT="24" ALT="next" SRC="next.png"></A>
<A
HREF="node6.html">
<IMG WIDTH="26" HEIGHT="24" ALT="up" SRC="up.png"></A>
<A
HREF="node9.html">
<IMG WIDTH="63" HEIGHT="24" ALT="previous" SRC="prev.png"></A>
<A ID="tex2html73"
HREF="node1.html">
<IMG WIDTH="65" HEIGHT="24" ALT="contents" SRC="contents.png"></A>
<BR>
<B> Next:</B> <A
HREF="node11.html">4.5 Calculation of electron-phonon</A>
<B> Up:</B> <A
HREF="node6.html">4 Using PHonon</A>
<B> Previous:</B> <A
HREF="node9.html">4.3 Calculation of electron-phonon</A>
<B> <A ID="tex2html74"
HREF="node1.html">Contents</A></B>
<BR>
<BR>
<!--End of Navigation Panel-->
<H2><A ID="SECTION00054000000000000000">
4.4 DFPT with the tetrahedron method</A>
</H2>
<P>
In order to use the tetrahedron method for phonon calculations,
you should run <TT>pw.x</TT> and <TT>ph.x</TT> as follows:
<OL>
<LI>Run <TT>pw.x</TT> with <code>occupation = "tetrahedra_opt"</code> and <code>K_POINT automatic</code>.
</LI>
<LI>Run <TT>ph.x</TT>.
</LI>
</OL>
<P>
There is an example in <code>PHonon/example/tetra_example/</code>.
<P>
<BR><HR>
</BODY>
</HTML>
|
