mirror of https://gitlab.com/QEF/q-e.git
229 lines
12 KiB
HTML
229 lines
12 KiB
HTML
<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">
|
|
<style>
|
|
body {
|
|
background-color:#ffffff;
|
|
font:normal 14px/1.8em arial, helvetica, sans-serif;
|
|
width:900px;
|
|
text-align:justify;
|
|
margin: 30 10 10 30;
|
|
}
|
|
|
|
h1 {
|
|
font-size:24px;
|
|
}
|
|
|
|
h2 {
|
|
font-size:18px;
|
|
}
|
|
|
|
h3 {
|
|
font-size:16px;
|
|
}
|
|
pre, tt, code {
|
|
font-size:14px;
|
|
}
|
|
.syntax, .syntax table {
|
|
font-size:14px;
|
|
}
|
|
span.namelist {
|
|
color: #214478;
|
|
}
|
|
span.card {
|
|
color: #782167;
|
|
}
|
|
span.flag {
|
|
color: #008000;
|
|
font-weight: bold;
|
|
}
|
|
</style>
|
|
<title>bgw2pw.x: input description</title>
|
|
</head>
|
|
<body>
|
|
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
|
|
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
|
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
|
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
|
bgw2pw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
|
|
</h2>
|
|
</th></tr>
|
|
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
|
<blockquote style="margin-bottom: 2em;">
|
|
<h3>TABLE OF CONTENTS</h3>
|
|
<blockquote>
|
|
|
|
|
|
<p><a href="#idm3">INTRODUCTION</a></p>
|
|
<p><a href="#idm15">&INPUT_BGW2PW</a></p>
|
|
<blockquote>
|
|
<a href="#idm16">prefix</a> | <a href="#idm19">outdir</a> | <a href="#idm22">real_or_complex</a> | <a href="#idm27">wfng_flag</a> | <a href="#idm30">wfng_file</a> | <a href="#idm34">wfng_nband</a> | <a href="#idm38">rhog_flag</a> | <a href="#idm41">rhog_file</a>
|
|
</blockquote>
|
|
</blockquote>
|
|
</blockquote>
|
|
<blockquote>
|
|
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
|
<blockquote><pre>
|
|
<b>Purpose of bgw2pw.x:</b>
|
|
Converts BerkeleyGW WFN and RHO files to the format of pw.x.
|
|
This can be useful, for example, if you generate the plane waves
|
|
on top of the valence bands and want to diagonalize them in pw.x.
|
|
Look at the documentation for SAPO code in BerkeleyGW for more information.
|
|
|
|
bgw2pw.x reads common parameters from file <a href="#prefix">prefix</a>.save/data-file.xml and
|
|
writes files <a href="#prefix">prefix</a>.save/charge-density.dat (charge density in R-space),
|
|
<a href="#prefix">prefix</a>.save/gvectors.dat (G-vectors for charge density and potential),
|
|
<a href="#prefix">prefix</a>.save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
|
|
<a href="#prefix">prefix</a>.save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
|
|
<a href="#prefix">prefix</a>.save/K$n/gkvectors.dat (G-vectors for nth k-point).
|
|
|
|
bgw2pw.x doesn't modify file <a href="#prefix">prefix</a>.save/data-file.xml so make changes to this
|
|
file manually (for example, you will need to change the number of bands if you
|
|
are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).
|
|
|
|
<b>Structure of the input data:</b>
|
|
============================
|
|
|
|
<b>&INPUT_BGW2PW</b>
|
|
...
|
|
<b>/</b>
|
|
</pre></blockquote>
|
|
</blockquote>
|
|
<a name="idm15"></a><a name="INPUT_BGW2PW"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
|
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>INPUT_BGW2PW</span>
|
|
</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: 800;"><tbody><tr><td>
|
|
<a name="idm16"></a><a name="prefix"></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="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> MANDATORY
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
prefix of files saved by program pw.x
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm19"></a><a name="outdir"></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="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> './'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
the scratch directory where the massive data-files are written
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm22"></a><a name="real_or_complex"></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="background: #ffff99; padding: 2 2 2 10; ">real_or_complex</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; "> 2
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
1 | 2
|
|
<b>1</b> for real flavor of BerkeleyGW (for systems with inversion symmetry and
|
|
time-reversal symmetry) or <b>2</b> for complex flavor of BerkeleyGW (for systems
|
|
without inversion symmetry and time-reversal symmetry)
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm27"></a><a name="wfng_flag"></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="background: #ffff99; padding: 2 2 2 10; ">wfng_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</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; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
read wavefunctions in G-space from BerkeleyGW WFN file
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm30"></a><a name="wfng_file"></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="background: #ffff99; padding: 2 2 2 10; ">wfng_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'WFN'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW WFN input file. Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm34"></a><a name="wfng_nband"></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="background: #ffff99; padding: 2 2 2 10; ">wfng_nband</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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
number of bands to write (0 = all). Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm38"></a><a name="rhog_flag"></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="background: #ffff99; padding: 2 2 2 10; ">rhog_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</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; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
read charge density in G-space from BerkeleyGW RHO file
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm41"></a><a name="rhog_file"></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="background: #ffff99; padding: 2 2 2 10; ">rhog_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'RHO'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW RHO input file. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
</td></tr></tbody></table></td></tr>
|
|
</table>
|
|
</td></tr>
|
|
</table>
|
|
<small>
|
|
This file has been created by helpdoc utility on Fri Jun 22 17:11:36 CEST 2018.
|
|
</small>
|
|
</body>
|
|
</html>
|