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
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--Converted with LaTeX2HTML 2019.2 (Released June 5, 2019) -->
<HTML lang="EN">
<HEAD>
<TITLE>User's Guide for the PHonon package</TITLE>
<META NAME="description" CONTENT="User's Guide for the PHonon package">
<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="node1.html">
</HEAD>
<BODY >
<!--Navigation Panel-->
<A
HREF="node1.html">
<IMG WIDTH="37" HEIGHT="24" ALT="next" SRC="next.png"></A>
<IMG WIDTH="26" HEIGHT="24" ALT="up" SRC="up_g.png">
<IMG WIDTH="63" HEIGHT="24" ALT="previous" SRC="prev_g.png">
<A ID="tex2html1"
HREF="node1.html">
<IMG WIDTH="65" HEIGHT="24" ALT="contents" SRC="contents.png"></A>
<BR>
<B> Next:</B> <A
HREF="node1.html">Contents</A>
<B> <A ID="tex2html2"
HREF="node1.html">Contents</A></B>
<BR>
<BR>
<!--End of Navigation Panel-->
<P>
<P>
<H1 class="CENTER">
<IMG STYLE=""
SRC="img2.png"
ALT="\includegraphics[width=5cm]{../../../Doc/quantum_espresso}">
<BR> <FONT SIZE="+4"><TT>PHonon</TT> User's Guide (v. 6.6)
<BR><FONT SIZE="+2">(only partially updated)
</FONT></FONT></H1>
<DIV>
</DIV>
<P>
<BR><HR>
<!--Table of Child-Links-->
<A ID="CHILD_LINKS"></A>
<UL>
<LI><A ID="tex2html3"
HREF="node1.html">Contents</A>
<LI><A ID="tex2html4"
HREF="node2.html">1 Introduction</A>
<LI><A ID="tex2html5"
HREF="node3.html">2 People</A>
<LI><A ID="tex2html6"
HREF="node4.html">3 Installation</A>
<UL>
<LI><A ID="tex2html7"
HREF="node5.html">3.1 Compilation</A>
</UL>
<BR>
<LI><A ID="tex2html8"
HREF="node6.html">4 Using <TT>PHonon</TT></A>
<UL>
<LI><A ID="tex2html9"
HREF="node7.html">4.1 Single-<B>q</B> calculation</A>
<LI><A ID="tex2html10"
HREF="node8.html">4.2 Calculation of interatomic force constants in real space</A>
<LI><A ID="tex2html11"
HREF="node9.html">4.3 Calculation of electron-phonon interaction coefficients</A>
<LI><A ID="tex2html12"
HREF="node10.html">4.4 DFPT with the tetrahedron method</A>
<LI><A ID="tex2html13"
HREF="node11.html">4.5 Calculation of electron-phonon interaction coefficients with the tetrahedron method</A>
<LI><A ID="tex2html14"
HREF="node12.html">4.6 Phonons for two-dimensional crystals</A>
<LI><A ID="tex2html15"
HREF="node13.html">4.7 Phonons from DFPT+<I>U</I></A>
<LI><A ID="tex2html16"
HREF="node14.html">4.8 Fourier interpolation of phonon potential</A>
<LI><A ID="tex2html17"
HREF="node15.html">4.9 Calculation of phonon-renormalization of electron bands</A>
</UL>
<BR>
<LI><A ID="tex2html18"
HREF="node16.html">5 Parallelism</A>
<LI><A ID="tex2html19"
HREF="node17.html">6 Troubleshooting</A>
<UL>
<LI><A ID="tex2html20"
HREF="node17.html#SECTION00070010000000000000">6.0.0.1 ph.x stops with <EM>error reading file</EM></A>
<LI><A ID="tex2html21"
HREF="node17.html#SECTION00070020000000000000">6.0.0.2 ph.x mumbles something like <EM>cannot recover</EM> or <EM>error
reading recover file</EM></A>
<LI><A ID="tex2html22"
HREF="node17.html#SECTION00070030000000000000">6.0.0.3 ph.x says <EM>occupation numbers probably wrong</EM> and
continues</A>
<LI><A ID="tex2html23"
HREF="node17.html#SECTION00070040000000000000">6.0.0.4 ph.x does not yield acoustic modes with zero frequency at
<IMG STYLE="height: 1.52ex; vertical-align: -0.55ex; " SRC="img1.png"
ALT="$\bf q$"> = 0</A>
<LI><A ID="tex2html24"
HREF="node17.html#SECTION00070050000000000000">6.0.0.5 ph.x yields really lousy phonons, with bad or ``negative''
frequencies or wrong symmetries or gross ASR violations</A>
<LI><A ID="tex2html25"
HREF="node17.html#SECTION00070060000000000000">6.0.0.6 <EM>Wrong degeneracy</EM> error in star_q</A>
<LI><A ID="tex2html26"
HREF="node17.html#SECTION00070070000000000000">6.0.0.7 Mysterious symmetry-related errors</A>
</UL>
<BR>
<LI><A ID="tex2html27"
HREF="node18.html">A. Appendix: Electron-phonon coefficients</A>
<LI><A ID="tex2html28"
HREF="node19.html">About this document ...</A>
</UL>
<!--End of Table of Child-Links-->
<BR><HR>
</BODY>
</HTML>
|
