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
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
|
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
</head>
<body style="background-color: white; font-family: arial, helvetica, sans-serif; font-size: 14px; padding-left: 10; width: 700; ">
<a name="__top__"></a><table style="border-width: 0 width: 100% text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #00395a; color: #ffffee; ">
<h1 style="margin: 5 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 5 10 10 15; text-align: left;"> Program: dos.x / PWscf / Quantum Espresso</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote>
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm1680">INTRODUCTION</a></p>
<p><a href="#idm912">&DOS</a><blockquote>
<a href="#idm416">prefix</a> | <a href="#idp12656">outdir</a> | <a href="#idp14592">ngauss</a> | <a href="#idp17024">degauss</a> | <a href="#idp18864">Emin</a> | <a href="#idp19520">Emax</a> | <a href="#idp21296">DeltaE</a> | <a href="#idp22656">fildos</a>
</blockquote></p>
<p><a href="#idp24576">Notes</a><blockquote><a href="#idp25104">Output</a></blockquote><blockquote><a href="#idp26288">Important !</a></blockquote></p>
</blockquote>
</blockquote>
<blockquote>
<a name="idm1680"><h3>INTRODUCTION</h3></a><blockquote><pre>
Purpose of dos.x:
calculates the Density of States (DOS)
(separated into up and down components for DSDA)
Structure of the input data:
============================
&DOS
...
/
IMPORTANT: since v.5 namelist name is &dos and no longer &inputpp
</pre></blockquote>
</blockquote>
<a name="idm912"><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: DOS</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 700; "><tbody><tr><td>
<a name="idm416"><a name="prefix"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'pwscf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
prefix of input file produced by pw.x
(wavefunctions are not needed)
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp12656"><a name="outdir"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
directory containing the input data,
i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp14592"><a name="ngauss"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ngauss</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> optional
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
Type of gaussian broadening:
= 0 Simple Gaussian (default)
= 1 Methfessel-Paxton of order 1
= -1 Marzari-Vanderbilt "cold smearing"
=-99 Fermi-Dirac function
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp17024"><a name="degauss"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">degauss</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
gaussian broadening, Ry (not eV!) see below
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idp18864"><a name="Emin">Emin, </a></a><a name="idp19520"><a name="Emax">Emax</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> band extrema
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
min, max energy (eV) for DOS plot. If unspecified, the
lower and/or upper band value, plus/minus 3 times the
value of the gaussian smearing if present, will be used.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div>
<a name="idp21296"><a name="DeltaE"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">DeltaE</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
energy grid step (eV)
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp22656"><a name="fildos"><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> "prefix".dos
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
output file containing DOS(E)
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
</td></tr></tbody></table></td></tr>
</table></a>
<blockquote>
<a name="idp24576"><h3>Notes</h3></a>
<blockquote>
<a name="idp25104"><h4>Output</h4></a>
<blockquote><pre>
The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idp26288"><h4>Important !</h4></a>
<blockquote><pre>
The tetrahedron method is used if
- the input data file has been produced by pw.x using the option
occupations='tetrahedra', AND
- a value for degauss is not given as input to namelist &dos
Gaussian broadening is used in all other cases:
- if degauss is set to some value in namelist &dos, that value
(and the optional value for ngauss) is used
- if degauss is NOT set to any value in namelist &dos, the
value of degauss and of ngauss are read from the input data
file (they will be the same used in the pw.x calculations)
- if degauss is NOT set to any value in namelist &dos, AND
there is no value of degauss and of ngauss in the input data
file, degauss=DeltaE (in Ry) and ngauss=0 will be used
</pre></blockquote>
</blockquote>
</blockquote>
</td></tr>
</table>
<blockquote><small>
This file has been created by helpdoc utility.
</small></blockquote>
</body>
</html>
|
