mirror of https://gitlab.com/QEF/q-e.git
Added compiled documentation files in *.pdf. *txt, *html format.
Since github and gitlab just distribute a snapshot of the git repository, these files must be in the repository as well. NOTA BENE: All changes MUST GO TO *.tex or *.def FILES, NOT to these files! Also note that the "make doc" machinery produces also *.xml files and latex2html converted html versions of latex files. I don't think they belong to the repository (latex files should maybe be replaced by md files)
This commit is contained in:
Paolo Giannozzi
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*.swp
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*.UPF
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*.log
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*.pdf
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*.dvi
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*.toc
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*.aux
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<html>
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<head>
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<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
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<style>
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body {
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background-color:#ffffff;
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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width:900px;
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text-align:justify;
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margin: 30 10 10 30;
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}
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h1 {
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font-size:24px;
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}
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h2 {
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font-size:18px;
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}
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h3 {
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font-size:16px;
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}
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pre, tt, code {
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font-size:14px;
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}
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.syntax, .syntax table {
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font-size:14px;
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}
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span.namelist {
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color: #214478;
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}
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span.card {
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color: #782167;
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}
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span.flag {
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color: #008000;
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font-weight: bold;
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}
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</style>
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<title>cppp.x: input description</title>
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</head>
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<body>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm4">&INPUTPP</a></p>
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<blockquote>
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<a href="#idm5">prefix</a> | <a href="#idm8">fileout</a> | <a href="#idm11">output</a> | <a href="#idm14">outdir</a> | <a href="#idm17">lcharge</a> | <a href="#idm20">lforces</a> | <a href="#idm23">ldynamics</a> | <a href="#idm26">lpdb</a> | <a href="#idm29">lrotation</a> | <a href="#idm33">ns1</a> | <a href="#idm34">ns2</a> | <a href="#idm35">ns3</a> | <a href="#idm39">np1</a> | <a href="#idm40">np2</a> | <a href="#idm41">np3</a> | <a href="#idm44">nframes</a> | <a href="#idm47">ndr</a> | <a href="#idm50">atomic_number</a> | <a href="#idm53">charge_density</a> | <a href="#idm56">state</a> | <a href="#idm59">lbinary</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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=============================================================================
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CP Post-Processing code (cppp.x)
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=============================================================================
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The cppp.x code is an utility that can be used to extract data from the CP
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restart and CP trajectory files.
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INPUT:
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=====
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the program read the input parameters from the standard input or from
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any other file specified through the usual "-input" command line flag.
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The input parameters, in the input file, should be specified in the inputpp
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namelist follow:
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&INPUTPP
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...
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cppp_input_parameter
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...
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/
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</pre></blockquote>
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</blockquote>
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<a name="idm4"></a><a name="INPUTPP"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>INPUTPP</span>
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</h2></th></tr>
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<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>
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<a name="idm5"></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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'cp'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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basename prepended to cp.x output filenames: cp.evp, cp.pos ....
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm8"></a><a name="fileout"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fileout</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'out'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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basename of the cppp.x output files
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm11"></a><a name="output"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">output</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'xsf'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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a string describing the output format to be performed,
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allowed values: 'xsf', 'grd', 'xyz'
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xsf xcrysden format
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grd GRD gaussian 3D grid format
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xyz XMOL format
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm14"></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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> './'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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directory containing the CP trajectory files (.evp .pos .cel ...)
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and restart files ( .save ) to be processed
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm17"></a><a name="lcharge"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lcharge</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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This logical flag control the processing of charge density.
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.TRUE. generate output file containing charge density.
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The file format is controlled by the "output" parameter
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.FALSE. do not generate charge density file
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm20"></a><a name="lforces"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lforces</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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This logical flag control the processing of forces.
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.TRUE. extract forces from trajectory files and write
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them to xcrysden file
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.FALSE. do not proces forces
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm23"></a><a name="ldynamics"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ldynamics</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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This logical flag control the processing of atoms trajectory.
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.TRUE. process CP trajectory files and generate a trajectory
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file for xcrysden (.axsf)
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.FALSE. do not process trajectory
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm26"></a><a name="lpdb"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lpdb</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
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</tr>
|
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<tr>
|
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
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This logical flag control the generation of a pdb file.
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.TRUE. generate a pdb file containing positions and cell
|
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of the simulated system
|
||||
|
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.FALSE. do not generate pdb file
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm29"></a><a name="lrotation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lrotation</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
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</tr>
|
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<tr>
|
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
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This logical flag control the rotation of the cell
|
||||
|
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.TRUE. rotate the system cell in space in order to have
|
||||
the a lattice parameter laying on the x axis,
|
||||
the b lattice parameter laying on the xy plane
|
||||
|
||||
.FALSE. do not rotate cell
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm33"></a><a name="ns1"></a>ns1, <a name="idm34"></a><a name="ns2"></a>ns2, <a name="idm35"></a><a name="ns3"></a>ns3</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;">
|
||||
Dimensions of the charge density 3D grid.
|
||||
|
||||
If ns1, ns2, ns3 are 0 or not specified, the dimensions
|
||||
of the grid in the CP run are assumed; otherwise chargedensity
|
||||
is re-sampled on the GRID specified with ns1,ns2,ns3
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm39"></a><a name="np1"></a>np1, <a name="idm40"></a><a name="np2"></a>np2, <a name="idm41"></a><a name="np3"></a>np3</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of replicas of atomic positions along cell parameters.
|
||||
|
||||
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
|
||||
replicate atomi positions in space.
|
||||
|
||||
If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
|
||||
a ns1 times, along b ns2 times and along c ns3 times.
|
||||
the atomic positions used in the simunation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm44"></a><a name="nframes"></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; ">nframes</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of MD step to be read to build the trajectory
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="ndr"></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; ">ndr</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; "> 51
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
CP restart file number to post process
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm50"></a><a name="atomic_number"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">atomic_number(i), i=1,ntyp</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Specify the atomic number of the species in CP trajectory and
|
||||
restart file.
|
||||
|
||||
atomic_number(1) specify the atomic number of the first specie
|
||||
atomic_number(2) specify the atomic number of the second specie
|
||||
....
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm53"></a><a name="charge_density"></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; ">charge_density</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; "> 'full'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
specify the component of the charge density to plot,
|
||||
allowed values:
|
||||
|
||||
'full' print the full electronic charge
|
||||
'spin' print the spin polarization (for LSD calculations)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm56"></a><a name="state"></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; ">state</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; "> ' '
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
specify the Kohn-Sham state to plot, example: 'KS_1'
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm59"></a><a name="lbinary"></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; ">lbinary</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; "> .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
specify the file format of the wave function files
|
||||
to be read and plotted
|
||||
</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 17:11:00 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,228 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: cppp.x / CP / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
=============================================================================
|
||||
CP Post-Processing code (cppp.x)
|
||||
=============================================================================
|
||||
|
||||
The cppp.x code is an utility that can be used to extract data from the CP
|
||||
restart and CP trajectory files.
|
||||
|
||||
INPUT:
|
||||
=====
|
||||
|
||||
the program read the input parameters from the standard input or from
|
||||
any other file specified through the usual "-input" command line flag.
|
||||
The input parameters, in the input file, should be specified in the inputpp
|
||||
namelist follow:
|
||||
|
||||
&INPUTPP
|
||||
...
|
||||
cppp_input_parameter
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPP
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'cp'
|
||||
Description: basename prepended to cp.x output filenames: cp.evp, cp.pos ....
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fileout
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'out'
|
||||
Description: basename of the cppp.x output files
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: output
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'xsf'
|
||||
Description: a string describing the output format to be performed,
|
||||
allowed values: 'xsf', 'grd', 'xyz'
|
||||
|
||||
xsf xcrysden format
|
||||
grd GRD gaussian 3D grid format
|
||||
xyz XMOL format
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: directory containing the CP trajectory files (.evp .pos .cel ...)
|
||||
and restart files ( .save ) to be processed
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lcharge
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This logical flag control the processing of charge density.
|
||||
|
||||
.TRUE. generate output file containing charge density.
|
||||
The file format is controlled by the "output" parameter
|
||||
|
||||
.FALSE. do not generate charge density file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lforces
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This logical flag control the processing of forces.
|
||||
|
||||
.TRUE. extract forces from trajectory files and write
|
||||
them to xcrysden file
|
||||
|
||||
.FALSE. do not proces forces
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ldynamics
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This logical flag control the processing of atoms trajectory.
|
||||
|
||||
.TRUE. process CP trajectory files and generate a trajectory
|
||||
file for xcrysden (.axsf)
|
||||
|
||||
.FALSE. do not process trajectory
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lpdb
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This logical flag control the generation of a pdb file.
|
||||
|
||||
.TRUE. generate a pdb file containing positions and cell
|
||||
of the simulated system
|
||||
|
||||
.FALSE. do not generate pdb file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lrotation
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This logical flag control the rotation of the cell
|
||||
|
||||
.TRUE. rotate the system cell in space in order to have
|
||||
the a lattice parameter laying on the x axis,
|
||||
the b lattice parameter laying on the xy plane
|
||||
|
||||
.FALSE. do not rotate cell
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: ns1, ns2, ns3
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: Dimensions of the charge density 3D grid.
|
||||
|
||||
If ns1, ns2, ns3 are 0 or not specified, the dimensions
|
||||
of the grid in the CP run are assumed; otherwise chargedensity
|
||||
is re-sampled on the GRID specified with ns1,ns2,ns3
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: np1, np2, np3
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: Number of replicas of atomic positions along cell parameters.
|
||||
|
||||
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
|
||||
replicate atomi positions in space.
|
||||
|
||||
If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
|
||||
a ns1 times, along b ns2 times and along c ns3 times.
|
||||
the atomic positions used in the simunation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nframes
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: number of MD step to be read to build the trajectory
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ndr
|
||||
|
||||
Type: INTEGER
|
||||
Default: 51
|
||||
Description: CP restart file number to post process
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atomic_number(i), i=1,ntyp
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: Specify the atomic number of the species in CP trajectory and
|
||||
restart file.
|
||||
|
||||
atomic_number(1) specify the atomic number of the first specie
|
||||
atomic_number(2) specify the atomic number of the second specie
|
||||
....
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: charge_density
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'full'
|
||||
Description: specify the component of the charge density to plot,
|
||||
allowed values:
|
||||
|
||||
'full' print the full electronic charge
|
||||
'spin' print the spin polarization (for LSD calculations)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: state
|
||||
|
||||
Type: CHARACTER
|
||||
Default: ' '
|
||||
Description: specify the Kohn-Sham state to plot, example: 'KS_1'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lbinary
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .TRUE.
|
||||
Description: specify the file format of the wave function files
|
||||
to be read and plotted
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
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Binary file not shown.
|
|
@ -0,0 +1,717 @@
|
|||
<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>neb.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:
|
||||
neb.x / NEB / 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="#idm26">BEGIN</a></p>
|
||||
<blockquote>
|
||||
<p><a href="#idm27">BEGIN_PATH_INPUT</a></p>
|
||||
<blockquote>
|
||||
<p><a href="#idm28">&PATH</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm29">string_method</a> | <a href="#idm35">restart_mode</a> | <a href="#idm41">nstep_path</a> | <a href="#idm44">num_of_images</a> | <a href="#idm47">opt_scheme</a> | <a href="#idm56">CI_scheme</a> | <a href="#idm64">first_last_opt</a> | <a href="#idm67">minimum_image</a> | <a href="#idm70">temp_req</a> | <a href="#idm73">ds</a> | <a href="#idm78">k_max</a> | <a href="#idm79">k_min</a> | <a href="#idm82">path_thr</a> | <a href="#idm85">use_masses</a> | <a href="#idm88">use_freezing</a> | <a href="#idm91">lfcpopt</a> | <a href="#idm96">fcp_mu</a> | <a href="#idm104">fcp_tot_charge_first</a> | <a href="#idm110">fcp_tot_charge_last</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm116">CLIMBING_IMAGES</a></p>
|
||||
<blockquote><a href="#idm120"> index1, index2, ... indexN
|
||||
</a></blockquote>
|
||||
</blockquote>
|
||||
<p><a href="#idm123">BEGIN_ENGINE_INPUT</a></p>
|
||||
<blockquote>
|
||||
<p><a href="#idm134">BEGIN_POSITIONS</a></p>
|
||||
<blockquote>
|
||||
<p><a href="#idm142">FIRST_IMAGE</a></p>
|
||||
<blockquote><p><a href="#idm143">ATOMIC_POSITIONS</a></p></blockquote>
|
||||
<p><a href="#idm149">INTERMEDIATE_IMAGE</a></p>
|
||||
<blockquote><p><a href="#idm150">ATOMIC_POSITIONS</a></p></blockquote>
|
||||
<p><a href="#idm155">LAST_IMAGE</a></p>
|
||||
<blockquote><p><a href="#idm156">ATOMIC_POSITIONS</a></p></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
<b>BEWARE:</b> TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
<b>neb.x DOES NOT READ FROM STANDARD INPUT !</b>
|
||||
|
||||
There are two ways for running a calculation with neb.x:
|
||||
|
||||
(1) specifying a file to parse with the <b>./neb.x -inp</b> or <b>./neb.x -input</b>
|
||||
command line option.
|
||||
|
||||
(2) or specifying the number of copies of PWscf inputs with the <b>./neb.x -input_images</b>
|
||||
|
||||
<b>For case (1)</b> a file containing special KEYWORDS (aka SUPERCARDS) has to be
|
||||
written (see below). These KEYWORDS tell the parser which part of the file
|
||||
contains the neb specifics and which part contains the energy/force engine
|
||||
input (at the moment only PW). After the parsing, different files are
|
||||
generated: neb.dat, with the neb specific variables, and a set of pw_*.in
|
||||
PWscf input files, i.e., one for each input position. All options for a
|
||||
single SCF calculation apply.
|
||||
|
||||
The general structure of the file to be parsed is:
|
||||
==================================================
|
||||
|
||||
<b>BEGIN</b>
|
||||
<b>BEGIN_PATH_INPUT</b>
|
||||
... neb specific namelists and cards
|
||||
<b>END_PATH_INPUT</b>
|
||||
|
||||
<b>BEGIN_ENGINE_INPUT</b>
|
||||
...pw specific namelists and cards
|
||||
<b>BEGIN_POSITIONS</b>
|
||||
<b>FIRST_IMAGE</b>
|
||||
...pw ATOMIC_POSITIONS card
|
||||
<b>INTERMEDIATE_IMAGE</b>
|
||||
...pw ATOMIC_POSITIONS card
|
||||
<b>LAST_IMAGE</b>
|
||||
...pw ATOMIC_POSITIONS card
|
||||
<b>END_POSITIONS</b>
|
||||
... other pw specific cards
|
||||
<b>END_ENGINE_INPUT</b>
|
||||
<b>END</b>
|
||||
|
||||
|
||||
<b>For case (2)</b> neb.dat and all pw_1.in, pw_2.in ... should be already present.
|
||||
|
||||
Structure of the NEB-only input data (file neb.dat):
|
||||
====================================================
|
||||
|
||||
<b>&PATH</b>
|
||||
...
|
||||
<b>/</b>
|
||||
|
||||
[ <b>CLIMBING_IMAGES</b>
|
||||
list of images, separated by a comma ]
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm26"></a><a name="BEGIN"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN<br><i> ... content of the supercard here ...</i><br>END</pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<a name="idm27"></a><a name="BEGIN_PATH_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_PATH_INPUT</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_PATH_INPUT<br><i> ... content of the supercard here ...</i><br>END_PATH_INPUT</pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<a name="idm28"></a><a name="PATH"></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>PATH</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="idm29"></a><a name="string_method"></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; ">string_method</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; "> 'neb'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
A string describing the task to be performed. Options are:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'neb'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> nudget-elastic-band
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'smd'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> string-method-dynamics
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm35"></a><a name="restart_mode"></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; ">restart_mode</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; "> 'from_scratch'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;"> Options are:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'from_scratch'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from scratch
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'restart'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from previous interrupted run
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</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="nstep_path"></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; ">nstep_path</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; ">
|
||||
1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of ionic + electronic steps
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm44"></a><a name="num_of_images"></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; ">num_of_images</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 points used to discretize the path
|
||||
(it must be larger than 3).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="opt_scheme"></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; ">opt_scheme</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; "> 'quick-min'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Specify the type of optimization scheme:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'sd'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
steepest descent
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'broyden'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
quasi-Newton Broyden's second method (suggested)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'broyden2'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
another variant of the quasi-Newton Broyden's
|
||||
second method to be tested and compared with the
|
||||
previous one.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'quick-min'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
an optimisation algorithm based on the
|
||||
projected velocity Verlet scheme
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'langevin'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
finite temperature langevin dynamics of the
|
||||
string (smd only). It is used to compute the
|
||||
average path and the free-energy profile.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm56"></a><a name="CI_scheme"></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; ">CI_scheme</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; "> 'no-CI'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Specify the type of Climbing Image scheme:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'no-CI'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
climbing image is not used
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'auto'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
original CI scheme. The image highest in energy
|
||||
does not feel the effect of springs and is
|
||||
allowed to climb along the path
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'manual'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
images that have to climb are manually selected.
|
||||
See also <a href="#CLIMBING_IMAGES">CLIMBING_IMAGES</a> card
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm64"></a><a name="first_last_opt"></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; ">first_last_opt</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;">
|
||||
Also the first and the last configurations are optimized
|
||||
"on the fly" (these images do not feel the effect of the springs).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm67"></a><a name="minimum_image"></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; ">minimum_image</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;">
|
||||
Assume a "minimum image criterion" to build the path. If an atom
|
||||
moves by more than half the length of a crystal axis between one
|
||||
image and the next in the input (before interpolation),
|
||||
an appropriate periodic replica of that atom is chosen.
|
||||
Useful to avoid jumps in the initial reaction path.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm70"></a><a name="temp_req"></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; ">temp_req</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; "> 0.D0 Kelvin
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Temperature used for the langevin dynamics of the string.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm73"></a><a name="ds"></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; ">ds</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; "> 1.D0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Optimisation step length ( Hartree atomic units ).
|
||||
If <a href="#opt_scheme">opt_scheme</a>=="broyden", ds is used as a guess for the
|
||||
diagonal part of the Jacobian matrix.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm78"></a><a name="k_max"></a>k_max, <a name="idm79"></a><a name="k_min"></a>k_min</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; "> 0.1D0 Hartree atomic units
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set them to use a Variable Elastic Constants scheme
|
||||
elastic constants are in the range [ k_min, k_max ]
|
||||
this is useful to rise the resolution around the saddle point.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm82"></a><a name="path_thr"></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; ">path_thr</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; "> 0.05D0 eV / Angstrom
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The simulation stops when the error ( the norm of the force
|
||||
orthogonal to the path in eV/A ) is less than path_thr.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm85"></a><a name="use_masses"></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; ">use_masses</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;">
|
||||
If. TRUE. the optimisation of the path is performed using
|
||||
mass-weighted coordinates. Useful together with quick-min
|
||||
optimization scheme, if some bonds are much stiffer than
|
||||
others. By assigning a larger (fictitious) mass to atoms
|
||||
with stiff bonds, one may use a longer time step "ds"
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm88"></a><a name="use_freezing"></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; ">use_freezing</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;">
|
||||
If. TRUE. the images are optimised according to their error:
|
||||
only those images with an error larger than half of the largest
|
||||
are optimised. The other images are kept frozen.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm91"></a><a name="lfcpopt"></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; ">lfcpopt</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#fcp_mu">fcp_mu</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If .TRUE. perform a constant bias potential (constant-mu)
|
||||
calculation with ESM method (assume_isolated = 'esm' and
|
||||
esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
|
||||
<a href="#fcp_mu">fcp_mu</a> gives the target Fermi energy.
|
||||
See the header of PW/src/fcp.f90 for documentation
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm96"></a><a name="fcp_mu"></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; ">fcp_mu</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; "> 0.d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If <a href="#lfcpopt">lfcpopt</a> == .TRUE., gives the target Fermi energy [Ry].
|
||||
One can specify the total charge of the system for the first
|
||||
and last image by giving <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||||
so that the Fermi energy of these systems will be the target value,
|
||||
otherwise <a href="#first_last_opt">first_last_opt</a> should be .TRUE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm104"></a><a name="fcp_tot_charge_first"></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; ">fcp_tot_charge_first</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; "> 0.d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Total charge of the system ('tot_charge') for the first image.
|
||||
Initial 'tot_charge' for intermediate images will be given by
|
||||
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm110"></a><a name="fcp_tot_charge_last"></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; ">fcp_tot_charge_last</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; "> 0.d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Total charge of the system ('tot_charge') for the last image.
|
||||
Initial 'tot_charge' for intermediate images will be given by
|
||||
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||||
</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>
|
||||
<a name="idm116"></a><a name="CLIMBING_IMAGES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||||
Card: <span class="card">CLIMBING_IMAGES</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: 100%;"><tbody>
|
||||
<tr><td>
|
||||
<p><b>
|
||||
Optional card, needed only if <a href="#CI_scheme">CI_scheme</a> == 'manual', ignored otherwise !
|
||||
</b></p>
|
||||
<h3>Syntax:</h3>
|
||||
<blockquote>
|
||||
<b style="white-space: nowrap;">CLIMBING_IMAGES </b><br><div class="syntax">
|
||||
<i><a href="#idm120"> index1, index2, ... indexN
|
||||
</a></i> </div>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
<tr><td>
|
||||
<h3>Description of items:</h3>
|
||||
<blockquote>
|
||||
<a name="idm120"></a><a name="climbing_images_list"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> index1, index2, ... indexN
|
||||
</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
index1, index2, ..., indexN are indices of the images to which the
|
||||
Climbing-Image procedure apply. If more than one image is specified
|
||||
they must be separated by a comma.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_PATH_INPUT</h2></th></tr>
|
||||
</table>
|
||||
<a name="idm123"></a><a name="BEGIN_ENGINE_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_ENGINE_INPUT</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_ENGINE_INPUT<br><i> ... content of the supercard here ...</i><br>END_ENGINE_INPUT</pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<p><pre>
|
||||
Here comes the pw.x specific namelists and cards (see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt)
|
||||
with the exception of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> cards, which are specified separately within the
|
||||
<a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a>/END_POSITIONS supercard as described below.
|
||||
|
||||
So the input that follows here is of the following structure:
|
||||
|
||||
<b>&CONTROL</b>
|
||||
...
|
||||
<b>/</b>
|
||||
<b>&SYSTEM</b>
|
||||
...
|
||||
<b>/</b>
|
||||
<b>&ELECTRONS</b>
|
||||
...
|
||||
<b>/</b>
|
||||
...
|
||||
</pre></p>
|
||||
<a name="idm134"></a><a name="BEGIN_POSITIONS"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_POSITIONS</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_POSITIONS<br><i> ... content of the supercard here ...</i><br>END_POSITIONS</pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<p><pre>
|
||||
NB:
|
||||
Atomic positions for all the images are specified within the <a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a> / END_POSITIONS
|
||||
supercard, where each instance of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card is prefixed either by <a href="#FIRST_IMAGE">FIRST_IMAGE</a>,
|
||||
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a>, or <a href="#LAST_IMAGE">LAST_IMAGE</a> keywords.
|
||||
|
||||
Note that intermediate images are optional, i.e., there can be none or any number of
|
||||
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a> images.
|
||||
</pre></p>
|
||||
<a name="idm142"></a><a name="FIRST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">FIRST_IMAGE</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>FIRST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<a name="idm143"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||||
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</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: 100%;"><tbody><tr><td><p><pre>
|
||||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||||
</pre></p></td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
|
||||
<a name="idm149"></a><a name="INTERMEDIATE_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">INTERMEDIATE_IMAGE</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>INTERMEDIATE_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="padding: 10 10 10 15; background: #ffffff; text-align: left;"><i>( <b>Remark:</b> There can be any number (including zero) of INTERMEDIATE_IMAGE supercards. )</i></td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<a name="idm150"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||||
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</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: 100%;"><tbody><tr><td><p><pre>
|
||||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||||
</pre></p></td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
|
||||
<a name="idm155"></a><a name="LAST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">LAST_IMAGE</h2></th></tr>
|
||||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||||
<i>Syntax of this supercard is the following:</i><br><pre>LAST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||||
<i>and the content is:</i>
|
||||
</td></tr>
|
||||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||||
<a name="idm156"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||||
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</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: 100%;"><tbody><tr><td><p><pre>
|
||||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||||
</pre></p></td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_POSITIONS</h2></th></tr>
|
||||
</table>
|
||||
<p><pre>
|
||||
Here can follow other <b>pw</b> specific <b>cards</b> ...
|
||||
</pre></p>
|
||||
</td></tr>
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_ENGINE_INPUT</h2></th></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END</h2></th></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:02 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,473 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: neb.x / NEB / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends, | = or
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
neb.x DOES NOT READ FROM STANDARD INPUT !
|
||||
|
||||
There are two ways for running a calculation with neb.x:
|
||||
|
||||
(1) specifying a file to parse with the ./neb.x -inp or ./neb.x -input
|
||||
command line option.
|
||||
|
||||
(2) or specifying the number of copies of PWscf inputs with the ./neb.x -input_images
|
||||
|
||||
For case (1) a file containing special KEYWORDS (aka SUPERCARDS) has to be
|
||||
written (see below). These KEYWORDS tell the parser which part of the file
|
||||
contains the neb specifics and which part contains the energy/force engine
|
||||
input (at the moment only PW). After the parsing, different files are
|
||||
generated: neb.dat, with the neb specific variables, and a set of pw_*.in
|
||||
PWscf input files, i.e., one for each input position. All options for a
|
||||
single SCF calculation apply.
|
||||
|
||||
The general structure of the file to be parsed is:
|
||||
==================================================
|
||||
|
||||
BEGIN
|
||||
BEGIN_PATH_INPUT
|
||||
... neb specific namelists and cards
|
||||
END_PATH_INPUT
|
||||
|
||||
BEGIN_ENGINE_INPUT
|
||||
...pw specific namelists and cards
|
||||
BEGIN_POSITIONS
|
||||
FIRST_IMAGE
|
||||
...pw ATOMIC_POSITIONS card
|
||||
INTERMEDIATE_IMAGE
|
||||
...pw ATOMIC_POSITIONS card
|
||||
LAST_IMAGE
|
||||
...pw ATOMIC_POSITIONS card
|
||||
END_POSITIONS
|
||||
... other pw specific cards
|
||||
END_ENGINE_INPUT
|
||||
END
|
||||
|
||||
|
||||
For case (2) neb.dat and all pw_1.in, pw_2.in ... should be already present.
|
||||
|
||||
Structure of the NEB-only input data (file neb.dat):
|
||||
====================================================
|
||||
|
||||
&PATH
|
||||
...
|
||||
/
|
||||
|
||||
[ CLIMBING_IMAGES
|
||||
list of images, separated by a comma ]
|
||||
|
||||
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: BEGIN/END
|
||||
| this supercard is enclosed within the keywords:
|
||||
|
|
||||
| BEGIN
|
||||
| ... content of the supercard here ...
|
||||
| END
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: BEGIN_PATH_INPUT/END_PATH_INPUT
|
||||
| this supercard is enclosed within the keywords:
|
||||
|
|
||||
| BEGIN_PATH_INPUT
|
||||
| ... content of the supercard here ...
|
||||
| END_PATH_INPUT
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &PATH
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: string_method
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'neb'
|
||||
Description:
|
||||
A string describing the task to be performed. Options are:
|
||||
|
||||
'neb' :
|
||||
nudget-elastic-band
|
||||
|
||||
'smd' :
|
||||
string-method-dynamics
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart_mode
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'from_scratch'
|
||||
Description:
|
||||
Options are:
|
||||
|
||||
'from_scratch' :
|
||||
from scratch
|
||||
|
||||
'restart' :
|
||||
from previous interrupted run
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nstep_path
|
||||
|
||||
Type: INTEGER
|
||||
Description: number of ionic + electronic steps
|
||||
Default: 1
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: num_of_images
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: Number of points used to discretize the path
|
||||
(it must be larger than 3).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: opt_scheme
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'quick-min'
|
||||
Description:
|
||||
Specify the type of optimization scheme:
|
||||
|
||||
'sd' :
|
||||
steepest descent
|
||||
|
||||
'broyden' :
|
||||
quasi-Newton Broyden's second method (suggested)
|
||||
|
||||
'broyden2' :
|
||||
another variant of the quasi-Newton Broyden's
|
||||
second method to be tested and compared with the
|
||||
previous one.
|
||||
|
||||
'quick-min' :
|
||||
an optimisation algorithm based on the
|
||||
projected velocity Verlet scheme
|
||||
|
||||
'langevin' :
|
||||
finite temperature langevin dynamics of the
|
||||
string (smd only). It is used to compute the
|
||||
average path and the free-energy profile.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: CI_scheme
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'no-CI'
|
||||
Description:
|
||||
Specify the type of Climbing Image scheme:
|
||||
|
||||
'no-CI' :
|
||||
climbing image is not used
|
||||
|
||||
'auto' :
|
||||
original CI scheme. The image highest in energy
|
||||
does not feel the effect of springs and is
|
||||
allowed to climb along the path
|
||||
|
||||
'manual' :
|
||||
images that have to climb are manually selected.
|
||||
See also "CLIMBING_IMAGES" card
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: first_last_opt
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: Also the first and the last configurations are optimized
|
||||
"on the fly" (these images do not feel the effect of the springs).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: minimum_image
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: Assume a "minimum image criterion" to build the path. If an atom
|
||||
moves by more than half the length of a crystal axis between one
|
||||
image and the next in the input (before interpolation),
|
||||
an appropriate periodic replica of that atom is chosen.
|
||||
Useful to avoid jumps in the initial reaction path.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: temp_req
|
||||
|
||||
Type: REAL
|
||||
Default: 0.D0 Kelvin
|
||||
Description: Temperature used for the langevin dynamics of the string.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ds
|
||||
|
||||
Type: REAL
|
||||
Default: 1.D0
|
||||
Description: Optimisation step length ( Hartree atomic units ).
|
||||
If "opt_scheme"=="broyden", ds is used as a guess for the
|
||||
diagonal part of the Jacobian matrix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: k_max, k_min
|
||||
|
||||
Type: REAL
|
||||
Default: 0.1D0 Hartree atomic units
|
||||
Description: Set them to use a Variable Elastic Constants scheme
|
||||
elastic constants are in the range [ k_min, k_max ]
|
||||
this is useful to rise the resolution around the saddle point.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: path_thr
|
||||
|
||||
Type: REAL
|
||||
Default: 0.05D0 eV / Angstrom
|
||||
Description: The simulation stops when the error ( the norm of the force
|
||||
orthogonal to the path in eV/A ) is less than path_thr.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: use_masses
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: If. TRUE. the optimisation of the path is performed using
|
||||
mass-weighted coordinates. Useful together with quick-min
|
||||
optimization scheme, if some bonds are much stiffer than
|
||||
others. By assigning a larger (fictitious) mass to atoms
|
||||
with stiff bonds, one may use a longer time step "ds"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: use_freezing
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: If. TRUE. the images are optimised according to their error:
|
||||
only those images with an error larger than half of the largest
|
||||
are optimised. The other images are kept frozen.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lfcpopt
|
||||
|
||||
Type: LOGICAL
|
||||
See: fcp_mu
|
||||
Default: .FALSE.
|
||||
Description: If .TRUE. perform a constant bias potential (constant-mu)
|
||||
calculation with ESM method (assume_isolated = 'esm' and
|
||||
esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
|
||||
"fcp_mu" gives the target Fermi energy.
|
||||
See the header of PW/src/fcp.f90 for documentation
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fcp_mu
|
||||
|
||||
Type: REAL
|
||||
See: lfcpopt
|
||||
Default: 0.d0
|
||||
Description: If "lfcpopt" == .TRUE., gives the target Fermi energy [Ry].
|
||||
One can specify the total charge of the system for the first
|
||||
and last image by giving "fcp_tot_charge_first" and "fcp_tot_charge_last"
|
||||
so that the Fermi energy of these systems will be the target value,
|
||||
otherwise "first_last_opt" should be .TRUE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fcp_tot_charge_first
|
||||
|
||||
Type: REAL
|
||||
See: lfcpopt
|
||||
Default: 0.d0
|
||||
Description: Total charge of the system ('tot_charge') for the first image.
|
||||
Initial 'tot_charge' for intermediate images will be given by
|
||||
linear interpolation of "fcp_tot_charge_first" and "fcp_tot_charge_last"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fcp_tot_charge_last
|
||||
|
||||
Type: REAL
|
||||
See: lfcpopt
|
||||
Default: 0.d0
|
||||
Description: Total charge of the system ('tot_charge') for the last image.
|
||||
Initial 'tot_charge' for intermediate images will be given by
|
||||
linear interpolation of "fcp_tot_charge_first" and "fcp_tot_charge_last"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
CARD: CLIMBING_IMAGES
|
||||
|
||||
OPTIONAL CARD, NEEDED ONLY IF "CI_SCHEME" == 'MANUAL', IGNORED OTHERWISE !
|
||||
|
||||
/////////////////////////////////////////
|
||||
// Syntax: //
|
||||
/////////////////////////////////////////
|
||||
|
||||
CLIMBING_IMAGES
|
||||
index1, index2, ... indexN
|
||||
|
||||
/////////////////////////////////////////
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: index1, index2, ... indexN
|
||||
|
||||
Type: INTEGER
|
||||
Description: index1, index2, ..., indexN are indices of the images to which the
|
||||
Climbing-Image procedure apply. If more than one image is specified
|
||||
they must be separated by a comma.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
### END OF SUPERCARD : BEGIN_PATH_INPUT/END_PATH_INPUT ################
|
||||
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: BEGIN_ENGINE_INPUT/END_ENGINE_INPUT
|
||||
| this supercard is enclosed within the keywords:
|
||||
|
|
||||
| BEGIN_ENGINE_INPUT
|
||||
| ... content of the supercard here ...
|
||||
| END_ENGINE_INPUT
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
Here comes the pw.x specific namelists and cards (see file: "" or INPUT_PW.txt)
|
||||
with the exception of "ATOMIC_POSITIONS" cards, which are specified separately within the
|
||||
"BEGIN_POSITIONS"/END_POSITIONS supercard as described below.
|
||||
|
||||
So the input that follows here is of the following structure:
|
||||
|
||||
&CONTROL
|
||||
...
|
||||
/
|
||||
&SYSTEM
|
||||
...
|
||||
/
|
||||
&ELECTRONS
|
||||
...
|
||||
/
|
||||
...
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: BEGIN_POSITIONS/END_POSITIONS
|
||||
| this supercard is enclosed within the keywords:
|
||||
|
|
||||
| BEGIN_POSITIONS
|
||||
| ... content of the supercard here ...
|
||||
| END_POSITIONS
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
NB:
|
||||
Atomic positions for all the images are specified within the "BEGIN_POSITIONS" / END_POSITIONS
|
||||
supercard, where each instance of "ATOMIC_POSITIONS" card is prefixed either by "FIRST_IMAGE",
|
||||
"INTERMEDIATE_IMAGE", or "LAST_IMAGE" keywords.
|
||||
|
||||
Note that intermediate images are optional, i.e., there can be none or any number of
|
||||
"INTERMEDIATE_IMAGE" images.
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: FIRST_IMAGE
|
||||
| this supercard starts with the keyword:
|
||||
|
|
||||
| FIRST_IMAGE
|
||||
| ... content of the supercard here ...
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
========================================================================
|
||||
CARD: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
|
||||
|
||||
For the description of ATOMIC_POSITIONS card see file: "" or INPUT_PW.txt
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
### END OF SUPERCARD : FIRST_IMAGE ####################################
|
||||
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: INTERMEDIATE_IMAGE
|
||||
| this supercard starts with the keyword:
|
||||
|
|
||||
| INTERMEDIATE_IMAGE
|
||||
| ... content of the supercard here ...
|
||||
|
|
||||
| REMARK:
|
||||
| There can be any number (including zero) of INTERMEDIATE_IMAGE supercards.
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
========================================================================
|
||||
CARD: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
|
||||
|
||||
For the description of ATOMIC_POSITIONS card see file: "" or INPUT_PW.txt
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
### END OF SUPERCARD : INTERMEDIATE_IMAGE #############################
|
||||
|
||||
|
||||
########################################################################
|
||||
| SUPERCARD: LAST_IMAGE
|
||||
| this supercard starts with the keyword:
|
||||
|
|
||||
| LAST_IMAGE
|
||||
| ... content of the supercard here ...
|
||||
|
|
||||
| The syntax of supercard's content follows below:
|
||||
|
||||
========================================================================
|
||||
CARD: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
|
||||
|
||||
For the description of ATOMIC_POSITIONS card see file: "" or INPUT_PW.txt
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
### END OF SUPERCARD : LAST_IMAGE #####################################
|
||||
|
||||
|
||||
### END OF SUPERCARD : BEGIN_POSITIONS/END_POSITIONS ##################
|
||||
|
||||
|
||||
Here can follow other pw specific cards ...
|
||||
|
||||
### END OF SUPERCARD : BEGIN_ENGINE_INPUT/END_ENGINE_INPUT ############
|
||||
|
||||
|
||||
### END OF SUPERCARD : BEGIN/END ######################################
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:02 CEST 2018
|
||||
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|
|
@ -0,0 +1,343 @@
|
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<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;
|
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margin: 30 10 10 30;
|
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}
|
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|
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h1 {
|
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font-size:24px;
|
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}
|
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|
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|
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font-size:18px;
|
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}
|
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|
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h3 {
|
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|
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}
|
||||
pre, tt, code {
|
||||
font-size:14px;
|
||||
}
|
||||
.syntax, .syntax table {
|
||||
font-size:14px;
|
||||
}
|
||||
span.namelist {
|
||||
color: #214478;
|
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}
|
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span.card {
|
||||
color: #782167;
|
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|
||||
span.flag {
|
||||
color: #008000;
|
||||
font-weight: bold;
|
||||
}
|
||||
</style>
|
||||
<title>dynmat.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:
|
||||
dynmat.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="#idm8">&INPUT</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">fildyn</a> | <a href="#idm12">q</a> | <a href="#idm15">amass</a> | <a href="#idm19">asr</a> | <a href="#idm31">axis</a> | <a href="#idm34">lperm</a> | <a href="#idm37">lplasma</a> | <a href="#idm41">filout</a> | <a href="#idm44">fileig</a> | <a href="#idm47">filmol</a> | <a href="#idm50">filxsf</a> | <a href="#idm53">loto_2d</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of dynmat.x:</b>
|
||||
|
||||
- reads a dynamical matrix file produced by the phonon code
|
||||
|
||||
- adds the non-analytical part (if Z* and epsilon are read from
|
||||
file), applies the chosen Acoustic Sum Rule (if q=0)
|
||||
|
||||
- diagonalise the dynamical matrix
|
||||
|
||||
- calculates IR and Raman cross sections (if Z* and Raman
|
||||
tensors are read from file, respectively)
|
||||
|
||||
- writes the results to files, both for inspection and for
|
||||
plotting
|
||||
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
========================================================================
|
||||
|
||||
<b>&INPUT</b>
|
||||
...specs of namelist variables...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="INPUT"></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</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="idm9"></a><a name="fildyn"></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; ">fildyn</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; "> 'matdyn'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
input file containing the dynamical matrix
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></a><a name="q"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">q(i), i=1,3</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; "> q = (0,0,0)
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="amass"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">amass(i), i=1,ntyp</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; "> amass is read from file <a href="#fildyn">fildyn</a>
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
mass for each atom type
|
||||
</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="asr"></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; ">asr</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; "> 'no'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Indicates the type of Acoustic Sum Rule imposed.
|
||||
|
||||
Allowed values:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'no'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
no Acoustic Sum Rules imposed <b>(default)</b>
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'simple'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
previous implementation of the asr used
|
||||
(3 translational asr imposed by correction of
|
||||
the diagonal elements of the dynamical matrix)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'crystal'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
3 translational asr imposed by optimized
|
||||
correction of the dyn. matrix (projection)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'one-dim'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
3 translational asr + 1 rotational asr imposed
|
||||
by optimized correction of the dyn. mat. (the
|
||||
rotation axis is the direction of periodicity; it
|
||||
will work only if this axis considered is one of
|
||||
the Cartesian axis).
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'zero-dim'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
3 translational asr + 3 rotational asr imposed
|
||||
by optimized correction of the dyn. mat.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Note that in certain cases, not all the rotational asr
|
||||
can be applied (e.g. if there are only 2 atoms in a
|
||||
molecule or if all the atoms are aligned, etc.). In
|
||||
these cases the supplementary asr are canceled during
|
||||
the orthonormalization procedure (see below).
|
||||
|
||||
Finally, in all cases except <b>'no'</b> a simple correction
|
||||
on the effective charges is performed (same as in the
|
||||
previous implementation).
|
||||
</pre>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm31"></a><a name="axis"></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; ">axis</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; "> 3
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
|
||||
</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="lperm"></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; ">lperm</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;">
|
||||
if .true. then calculate Gamma-point mode contributions to
|
||||
dielectric permittivity tensor
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm37"></a><a name="lplasma"></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; ">lplasma</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;">
|
||||
if .true. then calculate Gamma-point mode effective plasma
|
||||
frequencies, automatically triggers <a href="#lperm">lperm</a> = .true.
|
||||
</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="filout"></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; ">filout</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; "> 'dynmat.out'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
output file containing phonon frequencies and normalized
|
||||
phonon displacements (i.e. eigenvectors divided by the
|
||||
square root of the mass and then normalized; they are
|
||||
not orthogonal)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm44"></a><a name="fileig"></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; ">fileig</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; "> ' '
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
output file containing phonon frequencies and eigenvectors
|
||||
of the dynamical matrix (they are orthogonal)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="filmol"></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; ">filmol</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; "> 'dynmat.mold'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
as above, in a format suitable for molden
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm50"></a><a name="filxsf"></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; ">filxsf</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; "> 'dynmat.axsf'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
as above, in axsf format suitable for xcrysden
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm53"></a><a name="loto_2d"></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; ">loto_2d</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;">
|
||||
set to .true. to activate two-dimensional treatment of LO-TO splitting.
|
||||
</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 17:11:33 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,179 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: dynmat.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of dynmat.x:
|
||||
|
||||
- reads a dynamical matrix file produced by the phonon code
|
||||
|
||||
- adds the non-analytical part (if Z* and epsilon are read from
|
||||
file), applies the chosen Acoustic Sum Rule (if q=0)
|
||||
|
||||
- diagonalise the dynamical matrix
|
||||
|
||||
- calculates IR and Raman cross sections (if Z* and Raman
|
||||
tensors are read from file, respectively)
|
||||
|
||||
- writes the results to files, both for inspection and for
|
||||
plotting
|
||||
|
||||
|
||||
Structure of the input data:
|
||||
========================================================================
|
||||
|
||||
&INPUT
|
||||
...specs of namelist variables...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUT
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fildyn
|
||||
|
||||
Type: CHARACTER
|
||||
Description: input file containing the dynamical matrix
|
||||
Default: 'matdyn'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: q(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
|
||||
Default: q = (0,0,0)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: amass(i), i=1,ntyp
|
||||
|
||||
Type: REAL
|
||||
Description: mass for each atom type
|
||||
Default: amass is read from file "fildyn"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: asr
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'no'
|
||||
Description:
|
||||
Indicates the type of Acoustic Sum Rule imposed.
|
||||
|
||||
Allowed values:
|
||||
|
||||
'no' :
|
||||
no Acoustic Sum Rules imposed (default)
|
||||
|
||||
'simple' :
|
||||
previous implementation of the asr used
|
||||
(3 translational asr imposed by correction of
|
||||
the diagonal elements of the dynamical matrix)
|
||||
|
||||
'crystal' :
|
||||
3 translational asr imposed by optimized
|
||||
correction of the dyn. matrix (projection)
|
||||
|
||||
'one-dim' :
|
||||
3 translational asr + 1 rotational asr imposed
|
||||
by optimized correction of the dyn. mat. (the
|
||||
rotation axis is the direction of periodicity; it
|
||||
will work only if this axis considered is one of
|
||||
the Cartesian axis).
|
||||
|
||||
'zero-dim' :
|
||||
3 translational asr + 3 rotational asr imposed
|
||||
by optimized correction of the dyn. mat.
|
||||
|
||||
Note that in certain cases, not all the rotational asr
|
||||
can be applied (e.g. if there are only 2 atoms in a
|
||||
molecule or if all the atoms are aligned, etc.). In
|
||||
these cases the supplementary asr are canceled during
|
||||
the orthonormalization procedure (see below).
|
||||
|
||||
Finally, in all cases except 'no' a simple correction
|
||||
on the effective charges is performed (same as in the
|
||||
previous implementation).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: axis
|
||||
|
||||
Type: INTEGER
|
||||
Description: indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
|
||||
Default: 3
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lperm
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .true. then calculate Gamma-point mode contributions to
|
||||
dielectric permittivity tensor
|
||||
Default: .false.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lplasma
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .true. then calculate Gamma-point mode effective plasma
|
||||
frequencies, automatically triggers "lperm" = .true.
|
||||
Default: .false.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filout
|
||||
|
||||
Type: CHARACTER
|
||||
Description: output file containing phonon frequencies and normalized
|
||||
phonon displacements (i.e. eigenvectors divided by the
|
||||
square root of the mass and then normalized; they are
|
||||
not orthogonal)
|
||||
Default: 'dynmat.out'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fileig
|
||||
|
||||
Type: CHARACTER
|
||||
Description: output file containing phonon frequencies and eigenvectors
|
||||
of the dynamical matrix (they are orthogonal)
|
||||
Default: ' '
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filmol
|
||||
|
||||
Type: CHARACTER
|
||||
Description: as above, in a format suitable for molden
|
||||
Default: 'dynmat.mold'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filxsf
|
||||
|
||||
Type: CHARACTER
|
||||
Description: as above, in axsf format suitable for xcrysden
|
||||
Default: 'dynmat.axsf'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: loto_2d
|
||||
|
||||
Type: LOGICAL
|
||||
Description: set to .true. to activate two-dimensional treatment of LO-TO splitting.
|
||||
Default: '.false.'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,819 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: ph.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends, # = comment
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
title_line
|
||||
|
||||
&INPUTPH
|
||||
...
|
||||
/
|
||||
|
||||
[ xq(1) xq(2) xq(3) ] # if "ldisp" != .true. and "qplot" != .true.
|
||||
|
||||
[ nqs # if "qplot" == .true.
|
||||
xq(1,i) xq(2,i) xq(3,1) nq(1)
|
||||
...
|
||||
xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ]
|
||||
|
||||
[ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
Line of input:
|
||||
|
||||
title_line
|
||||
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: title_line
|
||||
|
||||
Type: CHARACTER
|
||||
Description: Title of the job, i.e., a line that is reprinted on output.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===End of line-of-input=================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPH
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: amass(i), i=1,ntyp
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: Atomic mass [amu] of each atomic type.
|
||||
If not specified, masses are read from data file.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
Description: Directory containing input, output, and scratch files;
|
||||
must be the same as specified in the calculation of
|
||||
the unperturbed system.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: Prepended to input/output filenames; must be the same
|
||||
used in the calculation of unperturbed system.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: niter_ph
|
||||
|
||||
Type: INTEGER
|
||||
Default: maxter=100
|
||||
Description: Maximum number of iterations in a scf step. If you want
|
||||
more than 100, edit variable "maxter" in PH/phcom.f90
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: tr2_ph
|
||||
|
||||
Type: REAL
|
||||
Default: 1e-12
|
||||
Description: Threshold for self-consistency.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: alpha_mix(niter)
|
||||
|
||||
Type: REAL
|
||||
Default: alpha_mix(1)=0.7
|
||||
Description: Mixing factor (for each iteration) for updating
|
||||
the scf potential:
|
||||
|
||||
vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nmix_ph
|
||||
|
||||
Type: INTEGER
|
||||
Default: 4
|
||||
Description: Number of iterations used in potential mixing.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: verbosity
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'default'
|
||||
Description:
|
||||
Options are:
|
||||
|
||||
'debug', 'high', 'medium' :
|
||||
verbose output
|
||||
|
||||
'low', 'default', 'minimal' :
|
||||
short output
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: reduce_io
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Reduce I/O to the strict minimum.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: max_seconds
|
||||
|
||||
Type: REAL
|
||||
Default: 1.d7
|
||||
Description: Maximum allowed run time before the job stops smoothly.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fildyn
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'matdyn'
|
||||
Description: File where the dynamical matrix is written.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fildrho
|
||||
|
||||
Type: CHARACTER
|
||||
Default: ' '
|
||||
Description: File where the charge density responses are written. Note that the file
|
||||
will actually be saved as ${outdir}/_ph0/${prefix}.${fildrho}1
|
||||
where ${outdir}, ${prefix} and ${fildrho} are the values of the
|
||||
corresponding input variables
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fildvscf
|
||||
|
||||
Type: CHARACTER
|
||||
Default: ' '
|
||||
Description: File where the the potential variation is written
|
||||
(for later use in electron-phonon calculation, see also fildrho).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: epsil
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. in a q=0 calculation for a non metal the
|
||||
macroscopic dielectric constant of the system is
|
||||
computed. Do not set "epsil" to .true. if you have a
|
||||
metallic system or q/=0: the code will complain and stop.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lrpa
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. the dielectric constant is calculated at the
|
||||
RPA level with DV_xc=0.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lnoloc
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. the dielectric constant is calculated without
|
||||
local fields, i.e. by setting DV_H=0 and DV_xc=0.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: trans
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: If .true. the phonons are computed.
|
||||
If "trans" .and. "epsil" are .true. effective charges are
|
||||
calculated.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lraman
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. calculate non-resonant Raman coefficients
|
||||
using second-order response as in:
|
||||
M. Lazzeri and F. Mauri, PRL 90, 036401 (2003).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
///---
|
||||
OPTIONAL VARIABLES FOR RAMAN:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: eth_rps
|
||||
|
||||
Type: REAL
|
||||
Default: 1.0d-9
|
||||
Description: Threshold for calculation of Pc R |psi>.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: eth_ns
|
||||
|
||||
Type: REAL
|
||||
Default: 1.0e-12
|
||||
Description: Threshold for non-scf wavefunction calculation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: dek
|
||||
|
||||
Type: REAL
|
||||
Default: 1.0e-3
|
||||
Description: Delta_xk used for wavefunction derivation wrt k.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
\\\---
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: recover
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. restart from an interrupted run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: low_directory_check
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. search in the phsave directory only the
|
||||
quantities requested in input.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: only_init
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. only the bands and other initialization quantities are calculated.
|
||||
(used for GRID parallelization)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: qplot
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. a list of q points is read from input.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: q2d
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. three q points and relative weights are
|
||||
read from input. The three q points define the rectangle
|
||||
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
|
||||
0< l,m < 1. The weights are integer and those of points two
|
||||
and three are the number of points in the two directions.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: q_in_band_form
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: This flag is used only when qplot is .true. and q2d is
|
||||
.false.. When .true. each couple of q points q(:,i+1) and
|
||||
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
|
||||
points are generated along that line. nq is the weigth of
|
||||
q(:,i). When .false. only the list of q points given as
|
||||
input is calculated. The weights are not used.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: electron_phonon
|
||||
|
||||
Type: CHARACTER
|
||||
Default: ' '
|
||||
Description:
|
||||
Options are:
|
||||
|
||||
'simple' :
|
||||
Electron-phonon lambda coefficients are computed
|
||||
for a given q and a grid of k-points specified by
|
||||
the variables nk1, nk2, nk3, k1, k2, k3.
|
||||
|
||||
'interpolated' :
|
||||
Electron-phonon is calculated by interpolation
|
||||
over the Brillouin Zone as in M. Wierzbowska, et
|
||||
al. arXiv:cond-mat/0504077
|
||||
|
||||
'lambda_tetra' :
|
||||
The electron-phonon coefficient \lambda_{q \nu}
|
||||
is calculated with the optimized tetrahedron method.
|
||||
|
||||
'gamma_tetra' :
|
||||
The phonon linewidth \gamma_{q \nu} is calculated
|
||||
from the electron-phonon interactions
|
||||
using the optimized tetrahedron method.
|
||||
|
||||
For metals only, requires gaussian smearing.
|
||||
|
||||
If "trans"=.true., the lambdas are calculated in the same
|
||||
run, using the same k-point grid for phonons and lambdas.
|
||||
If "trans"=.false., the lambdas are calculated using
|
||||
previously saved DeltaVscf in "fildvscf", previously saved
|
||||
dynamical matrix, and the present punch file. This allows
|
||||
the use of a different (larger) k-point grid.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lshift_q
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Use a wave-vector grid displaced by half a grid step
|
||||
in each direction - meaningful only when ldisp is .true.
|
||||
When this option is set, the q2r.x code cannot be used.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: zeu
|
||||
|
||||
Type: LOGICAL
|
||||
Default: zeu="epsil"
|
||||
Description: If .true. in a q=0 calculation for a non metal the
|
||||
effective charges are computed from the dielectric
|
||||
response. This is the default algorithm. If "epsil"=.true.
|
||||
and "zeu"=.false. only the dielectric tensor is calculated.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: zue
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. in a q=0 calculation for a non metal the
|
||||
effective charges are computed from the phonon
|
||||
density responses. This is an alternative algorithm,
|
||||
different from the default one (if "trans" .and. "epsil" )
|
||||
The results should be the same within numerical noise.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: elop
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. calculate electro-optic tensor.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fpol
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. calculate dynamic polarizabilities
|
||||
Requires "epsil"=.true. ( experimental stage:
|
||||
see example09 for calculation of methane ).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ldisp
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. the run calculates phonons for a grid of
|
||||
q-points specified by "nq1", "nq2", "nq3" - for direct
|
||||
calculation of the entire phonon dispersion.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nogg
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. disable the "gamma_gamma" trick used to speed
|
||||
up calculations at q=0 (phonon wavevector) if the sum over
|
||||
the Brillouin Zone includes k=0 only. The gamma_gamma
|
||||
trick exploits symmetry and acoustic sum rule to reduce
|
||||
the number of linear response calculations to the strict
|
||||
minimum, as it is done in code phcg.x.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: asr
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Apply Acoustic Sum Rule to dynamical matrix, effective charges
|
||||
Works only in conjunction with "gamma_gamma" tricks (see above)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ldiag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. forces the diagonalization of the dynamical
|
||||
matrix also when only a part of the dynamical matrix
|
||||
has been calculated. It is used together with "start_irr"
|
||||
and "last_irr". If all modes corresponding to a
|
||||
given irreducible representation have been calculated,
|
||||
the phonon frequencies of that representation are
|
||||
correct. The others are zero or wrong. Use with care.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lqdir
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. ph.x creates inside outdir a separate subdirectory
|
||||
for each q vector. The flag is set to .true. when "ldisp"=.true.
|
||||
and "fildvscf" /= ' ' or when an electron-phonon
|
||||
calculation is performed. The induced potential is saved
|
||||
separately for each q inside the subdirectories.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: search_sym
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: Set it to .false. if you want to disable the mode
|
||||
symmetry analysis.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: nq1, nq2, nq3
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0,0,0
|
||||
Description: Parameters of the Monkhorst-Pack grid (no offset) used
|
||||
when @ref ldisp=.true. Same meaning as for nk1, nk2, nk3
|
||||
in the input of pw.x.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: nk1, nk2, nk3, k1, k2, k3
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0,0,0,0,0,0
|
||||
Description: When these parameters are specified the phonon program
|
||||
runs a pw non-self consistent calculation with a different
|
||||
k-point grid thant that used for the charge density.
|
||||
This occurs even in the Gamma case.
|
||||
nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
|
||||
with offset determined by k1,k2,k3.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
///---
|
||||
SPECIFICATION OF IRREDUCIBLE REPRESENTATION
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start_irr
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
See: last_irr
|
||||
Description: Perform calculations only from "start_irr" to "last_irr"
|
||||
irreducible representations.
|
||||
|
||||
IMPORTANT:
|
||||
* "start_irr" must be <= 3*nat
|
||||
* do not specify "nat_todo" together with
|
||||
"start_irr", "last_irr"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: last_irr
|
||||
|
||||
Type: INTEGER
|
||||
Default: 3*nat
|
||||
See: start_irr
|
||||
Description: Perform calculations only from "start_irr" to "last_irr"
|
||||
irreducible representations.
|
||||
|
||||
IMPORTANT:
|
||||
* "start_irr" must be <= 3*nat
|
||||
* do not specify "nat_todo" together with
|
||||
"start_irr", "last_irr"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nat_todo
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0, i.e. displace all atoms
|
||||
Description: Choose the subset of atoms to be used in the linear response
|
||||
calculation: "nat_todo" atoms, specified in input (see below)
|
||||
are displaced. Can be used to estimate modes for a molecule
|
||||
adsorbed over a surface without performing a full fledged
|
||||
calculation. Use with care, at your own risk, and be aware
|
||||
that this is an approximation and may not work.
|
||||
IMPORTANT:
|
||||
* "nat_todo" <= nat
|
||||
* if linear-response is calculated for a given atom, it
|
||||
should also be done for all symmetry-equivalent atoms,
|
||||
or else you will get incorrect results
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: modenum
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: For single-mode phonon calculation : modenum is the index of the
|
||||
irreducible representation (irrep) into which the reducible
|
||||
representation formed by the 3*nat atomic displacements are
|
||||
decomposed in order to perform the phonon calculation.
|
||||
Note that a single-mode calculation will not give you the
|
||||
frequency of a single phonon mode: in general, the selected
|
||||
"modenum" is not an eigenvector. What you get on output is
|
||||
a column of the dynamical matrix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
\\\---
|
||||
|
||||
///---
|
||||
Q-POINT SPECIFICATION
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start_q
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
See: last_q
|
||||
Description: Used only when ldisp=.true..
|
||||
Computes only the q points from "start_q" to "last_q".
|
||||
|
||||
IMPORTANT:
|
||||
* "start_q" must be <= "nqs" (number of q points found)
|
||||
* do not specify "nat_todo" together with
|
||||
"start_q", "last_q"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: last_q
|
||||
|
||||
Type: INTEGER
|
||||
Default: number of q points
|
||||
See: start_q
|
||||
Description: Used only when "ldisp"=.true..
|
||||
Computes only the q points from "start_q" to "last_q".
|
||||
|
||||
IMPORTANT
|
||||
* "last_q" must be <= "nqs" (number of q points)
|
||||
* do not specify "nat_todo" together with
|
||||
"start_q", "last_q"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: dvscf_star
|
||||
|
||||
Type: STRUCTURE
|
||||
Default: disabled
|
||||
Description: It contains the following components:
|
||||
|
||||
dvscf_star%open (logical, default: .false.)
|
||||
dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the
|
||||
ESPRESSO_FILDVSCF_DIR environment variable)
|
||||
dvscf_star%ext (character, default: "dvscf") the extension to use
|
||||
for the name of the output files, see below
|
||||
dvscf_star%basis (character, default: "cartesian") the basis on which
|
||||
the rotated dvscf will be saved
|
||||
dvscf_star%pat (logical, default: false) save an optional file with the
|
||||
displacement patterns and q vector for each dvscf file
|
||||
|
||||
IF dvscf_star%open is .true. use symmetry to compute and store the variation
|
||||
of the self-consistent potential on every q* in the star of the present q.
|
||||
|
||||
The rotated dvscf will then be stored in directory dvscf_star%dir with name
|
||||
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
|
||||
of the q-point, expressed as fractions in crystalline coordinates
|
||||
(notice that ph.x reads q-points in cartesian coordinates).
|
||||
E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4"
|
||||
|
||||
The dvscf can be represented on a basis of cartesian 1-atom displacements
|
||||
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
|
||||
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
|
||||
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
|
||||
suffix; this file contains information about the basis and the q-point of the dvscf.
|
||||
|
||||
Note: rotating dvscf can require a large amount of RAM memory and can be i/o
|
||||
intensive; in its current implementation all the operations are done
|
||||
on a single processor.
|
||||
Note2: this feature is currently untested with image parallelisation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: drho_star
|
||||
|
||||
Type: STRUCTURE
|
||||
See: dvscf_star
|
||||
Default: disabled
|
||||
Description: It contains the following components:
|
||||
|
||||
drho_star%open (logical, default: .false.)
|
||||
drho_star%dir (character, default: outdir//"Rotated_DRHO" or the
|
||||
ESPRESSO_FILDRHO_DIR environment variable)
|
||||
drho_star%ext (character, default: "drho") the extension to use
|
||||
for the name of the output files, see below
|
||||
drho_star%basis (character, default: "modes") the basis on which
|
||||
the rotated drho will be saved
|
||||
drho_star%pat (logical, default: true) save an optional file with the
|
||||
displacement patterns and q vector for each drho file
|
||||
|
||||
Like "dvscf_star", but for the perturbation of the charge density.
|
||||
Notice that the defaults are different.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
\\\---
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
________________________________________________________________________
|
||||
* IF ldisp != .true. and qplot != .true. :
|
||||
|
||||
========================================================================
|
||||
Line of input:
|
||||
|
||||
xq(1) xq(2) xq(3)
|
||||
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: xq(1) xq(2) xq(3)
|
||||
|
||||
Type: REAL
|
||||
Description: The phonon wavevector, in units of 2pi/a0
|
||||
(a0 = lattice parameter).
|
||||
Not used if "ldisp"=.true. or "qplot"=.true.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
===End of line-of-input=================================================
|
||||
|
||||
|
||||
|
||||
* ELSE IF qplot == .true. :
|
||||
|
||||
SPECIFICATION OF Q POINTS WHEN "QPLOT" == .TRUE.
|
||||
|
||||
========================================================================
|
||||
CARD:
|
||||
|
||||
/////////////////////////////////////////
|
||||
// Syntax: //
|
||||
/////////////////////////////////////////
|
||||
|
||||
nqs
|
||||
xq1(1) xq2(1) xq3(1) nq(1)
|
||||
xq1(2) xq2(2) xq3(2) nq(2)
|
||||
. . .
|
||||
xq1(nqs) xq2(nqs) xq3(nqs) nq(nqs)
|
||||
|
||||
/////////////////////////////////////////
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nqs
|
||||
|
||||
Type: INTEGER
|
||||
Description: Number of q points in the list. Used only if "qplot"=.true.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: xq1, xq2, xq3
|
||||
|
||||
Type: REAL
|
||||
Description: q-point coordinates; used only with @ref ldisp=.true. and qplot=.true.
|
||||
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
|
||||
The meaning of these q points and their weights nq depend on the
|
||||
flags q2d and q_in_band_form. (NB: nq is integer)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nq
|
||||
|
||||
Type: INTEGER
|
||||
Description: The weight of the q-point; the meaning of nq depends
|
||||
on the flags q2d and q_in_band_form.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
|
||||
ENDIF
|
||||
________________________________________________________________________
|
||||
|
||||
________________________________________________________________________
|
||||
* IF nat_todo was specified :
|
||||
|
||||
========================================================================
|
||||
Line of input:
|
||||
|
||||
atom(1) atom(2) ... atom(nat_todo)
|
||||
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: atom(1) atom(2) ... atom(nat_todo)
|
||||
|
||||
Type: INTEGER
|
||||
Description: Contains the list of indices of atoms used in the
|
||||
calculation if "nat_todo" is specified.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
===End of line-of-input=================================================
|
||||
|
||||
|
||||
|
||||
ENDIF
|
||||
________________________________________________________________________
|
||||
|
||||
|
||||
:::: ADDITIONAL INFORMATION
|
||||
|
||||
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
|
||||
a file for each representation of each q point. This file is called
|
||||
dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr
|
||||
is the number of the representation. These files contain the
|
||||
contribution to the dynamical matrix of the irr representation for the
|
||||
iq point.
|
||||
|
||||
If recover=.true. ph.x does not recalculate the
|
||||
representations already saved in the tmp_dir/_ph0/{prefix}.phsave
|
||||
directory. Moreover ph.x writes on the files patterns.#iq.xml in the
|
||||
tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it
|
||||
is using. If recover=.true. ph.x does not recalculate the
|
||||
displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory.
|
||||
|
||||
This mechanism allows:
|
||||
|
||||
1) To recover part of the ph.x calculation even if the recover file
|
||||
or files are corrupted. You just remove the _ph0/{prefix}.recover
|
||||
files from the tmp_dir directory. You can also remove all the _ph0
|
||||
files and keep only the _ph0/{prefix}.phsave directory.
|
||||
|
||||
2) To split a phonon calculation into several jobs for different
|
||||
machines (or set of nodes). Each machine calculates a subset of
|
||||
the representations and saves its dynmat.#iq.#irr.xml files on
|
||||
its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the
|
||||
dynmat.#iq.#irr.xml files in one directory and run ph.x to
|
||||
collect all the dynamical matrices and diagonalize them.
|
||||
|
||||
NB: To split the q points in different machines, use the input
|
||||
variables start_q and last_q. To split the irreducible
|
||||
representations, use the input variables "start_irr", "last_irr". Please
|
||||
note that different machines will use, in general, different
|
||||
displacement patterns and it is not possible to recollect partial
|
||||
dynamical matrices generated with different displacement patterns. A
|
||||
calculation split into different machines will run as follows: A
|
||||
preparatory run of ph.x with "start_irr"=0, "last_irr"=0 produces the sets
|
||||
of displacement patterns and save them on the patterns.#iq.xml files.
|
||||
These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories
|
||||
of the machines where you plan to run ph.x. ph.x is run in different
|
||||
machines with complementary sets of start_q, last_q, "start_irr" and
|
||||
"last_irr" variables. All the files dynmat.#iq.#irr.xml are
|
||||
collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to
|
||||
collect also dynmat.#iq.0.xml). A final run of ph.x in this
|
||||
machine collects all the data contained in the files and diagonalizes
|
||||
the dynamical matrices. This is done requesting a complete dispersion
|
||||
calculation without using start_q, last_q, "start_irr", or "last_irr".
|
||||
See an example in examples/GRID_example.
|
||||
|
||||
On parallel machines the q point and the irreps calculations can be split
|
||||
automatically using the -nimage flag. See the phonon user guide for further
|
||||
information.
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
|
|
@ -0,0 +1,285 @@
|
|||
<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>bands.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:
|
||||
bands.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="#idm12">&BANDS</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm13">prefix</a> | <a href="#idm16">outdir</a> | <a href="#idm19">filband</a> | <a href="#idm22">spin_component</a> | <a href="#idm24">lsigma</a> | <a href="#idm26">lp</a> | <a href="#idm30">filp</a> | <a href="#idm34">lsym</a> | <a href="#idm37">no_overlap</a> | <a href="#idm41">plot_2d</a> | <a href="#idm46">firstk</a> | <a href="#idm47">lastk</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of bands.x:</b>
|
||||
Re-order bands, computes band-related properties. Currently,
|
||||
re-ordering can be done with two different algorithms:
|
||||
(a) by maximising the overlap with bands at previous k-point
|
||||
(b) by computing symmetry properties of each wavefunction
|
||||
Bands-related properties that can be computed are currently
|
||||
(a) The expectation value of the spin operator on each spinor
|
||||
wave-function (noncolinear case only)
|
||||
(b) The expectation value of p
|
||||
|
||||
The input data can be read from standard input or from file using
|
||||
command-line options "bands.x -i file-name" (same syntax as for pw.x)
|
||||
|
||||
Output files:
|
||||
- file <a href="#filband">filband</a> containing the band structure, in a format
|
||||
suitable for plotting code "plotband.x"
|
||||
- file "filband".rap (if <a href="#lsym">lsym</a> is .t.) with symmetry information,
|
||||
to be read by plotting code "plotband.x"
|
||||
- if (<a href="#lsigma">lsigma</a>(i)): file "filband".i, i=1,2,3, with expectation values
|
||||
of the spin operator in the noncolinear case
|
||||
- file "filband".gnu with bands in eV, directly plottable using gnuplot
|
||||
- file <a href="#filp">filp</a> with matrix elements of p
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&BANDS</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm12"></a><a name="BANDS"></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>BANDS</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="idm13"></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; ">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 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="idm16"></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; ">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 style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in 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="filband"></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; ">filband</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; "> 'bands.out'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file name for band output (to be read by "plotband.x")
|
||||
</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="spin_component"></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; ">spin_component</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
In the lsda case select:
|
||||
|
||||
1 = spin-up
|
||||
2 = spin-down
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="lsigma"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">lsigma(i), i=1,3</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If true computes expectation values of the spin operator
|
||||
on the spinor wave-functions (only in the noncollinear case),
|
||||
writes them to a file "filband".i, i=1,2,3
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm26"></a><a name="lp"></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; ">lp</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;">
|
||||
If .true. matrix elements of the momentum operator p between
|
||||
conduction and valence bands are computed and written to file
|
||||
specified in <a href="#filp">filp</a>
|
||||
</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="filp"></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; ">filp</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; "> 'p_avg.dat'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If <a href="#lp">lp</a> is set to .true., file name for matrix elements of p
|
||||
</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="lsym"></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; ">lsym</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If .true. the bands are classified according to the
|
||||
irreducible representations of the small group of k.
|
||||
A file "filband".rap with the same format of "filband"
|
||||
is written, for usage by "plotband.x"
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm37"></a><a name="no_overlap"></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; ">no_overlap</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If .false., and if <a href="#lsym">lsym</a> is .false., writes the eigenvalues
|
||||
in the order that maximises overlap with the neighbor k-points
|
||||
</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="plot_2d"></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; ">plot_2d</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;">
|
||||
If .true. writes the eigenvalues in the output file
|
||||
in a 2D format readable by gnuplot. Band ordering is not
|
||||
changed. Each band is written in a different file called
|
||||
filband.# with the format:
|
||||
<i>
|
||||
xk, yk, energy
|
||||
xk, yk, energy
|
||||
.. .. ..
|
||||
</i>
|
||||
energies are written in eV and xk in units 2\pi/a.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm46"></a><a name="firstk"></a>firstk, <a name="idm47"></a><a name="lastk"></a>lastk</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if <a href="#lsym">lsym</a>=.true. makes the symmetry analysis only for k
|
||||
points between firstk to lastk
|
||||
</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 17:11:35 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,155 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: bands.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of bands.x:
|
||||
Re-order bands, computes band-related properties. Currently,
|
||||
re-ordering can be done with two different algorithms:
|
||||
(a) by maximising the overlap with bands at previous k-point
|
||||
(b) by computing symmetry properties of each wavefunction
|
||||
Bands-related properties that can be computed are currently
|
||||
(a) The expectation value of the spin operator on each spinor
|
||||
wave-function (noncolinear case only)
|
||||
(b) The expectation value of p
|
||||
|
||||
The input data can be read from standard input or from file using
|
||||
command-line options "bands.x -i file-name" (same syntax as for pw.x)
|
||||
|
||||
Output files:
|
||||
- file "filband" containing the band structure, in a format
|
||||
suitable for plotting code "plotband.x"
|
||||
- file "filband".rap (if "lsym" is .t.) with symmetry information,
|
||||
to be read by plotting code "plotband.x"
|
||||
- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
|
||||
of the spin operator in the noncolinear case
|
||||
- file "filband".gnu with bands in eV, directly plottable using gnuplot
|
||||
- file "filp" with matrix elements of p
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&BANDS
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &BANDS
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: prefix of files saved by program pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filband
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'bands.out'
|
||||
Description: file name for band output (to be read by "plotband.x")
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Description: In the lsda case select:
|
||||
|
||||
1 = spin-up
|
||||
2 = spin-down
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lsigma(i), i=1,3
|
||||
|
||||
Type: LOGICAL
|
||||
Description: If true computes expectation values of the spin operator
|
||||
on the spinor wave-functions (only in the noncollinear case),
|
||||
writes them to a file "filband".i, i=1,2,3
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lp
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. matrix elements of the momentum operator p between
|
||||
conduction and valence bands are computed and written to file
|
||||
specified in "filp"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filp
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'p_avg.dat'
|
||||
Description: If "lp" is set to .true., file name for matrix elements of p
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lsym
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: If .true. the bands are classified according to the
|
||||
irreducible representations of the small group of k.
|
||||
A file "filband".rap with the same format of "filband"
|
||||
is written, for usage by "plotband.x"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: no_overlap
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: If .false., and if "lsym" is .false., writes the eigenvalues
|
||||
in the order that maximises overlap with the neighbor k-points
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: plot_2d
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If .true. writes the eigenvalues in the output file
|
||||
in a 2D format readable by gnuplot. Band ordering is not
|
||||
changed. Each band is written in a different file called
|
||||
filband.# with the format:
|
||||
|
||||
xk, yk, energy
|
||||
xk, yk, energy
|
||||
.. .. ..
|
||||
|
||||
energies are written in eV and xk in units 2\pi/a.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: firstk, lastk
|
||||
|
||||
Type: INTEGER
|
||||
Description: if @ref lsym=.true. makes the symmetry analysis only for k
|
||||
points between firstk to lastk
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018
|
||||
|
|
@ -0,0 +1,247 @@
|
|||
<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>dos.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:
|
||||
dos.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="#idm8">&DOS</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">ngauss</a> | <a href="#idm20">degauss</a> | <a href="#idm23">Emin</a> | <a href="#idm24">Emax</a> | <a href="#idm27">DeltaE</a> | <a href="#idm29">fildos</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm33">Notes</a></p>
|
||||
<blockquote><a href="#idm34">Output</a></blockquote>
|
||||
<blockquote><a href="#idm38">Important !</a></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of dos.x:</b>
|
||||
calculates the Density of States (DOS)
|
||||
(separated into up and down components for DSDA)
|
||||
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&DOS</b>
|
||||
...
|
||||
<b>/</b>
|
||||
|
||||
IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="DOS"></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>DOS</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="idm9"></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; ">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 style="margin-bottom: -1em;">
|
||||
prefix of input file produced by pw.x
|
||||
(wavefunctions are not needed)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></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; ">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 <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in pw.x
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm16"></a><a name="ngauss"></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; ">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 style="margin-bottom: -1em;">
|
||||
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" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm20"></a><a name="degauss"></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; ">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 style="margin-bottom: -1em;">
|
||||
gaussian broadening, Ry (not eV!)
|
||||
(see below)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm23"></a><a name="Emin"></a>Emin, <a name="idm24"></a><a name="Emax"></a>Emax</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 style="margin-bottom: -1em;">
|
||||
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" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm27"></a><a name="DeltaE"></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; ">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 style="margin-bottom: -1em;">
|
||||
energy grid step (eV)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm29"></a><a name="fildos"></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; ">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; "> '<a href="#prefix">prefix</a>.dos'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
output file containing DOS(E)
|
||||
</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>
|
||||
<blockquote>
|
||||
<a name="idm33"><h3>Notes</h3></a>
|
||||
<blockquote>
|
||||
<a name="idm34"><h4>Output</h4></a>
|
||||
<blockquote><pre>
|
||||
The total DOS (states/eV plotted vs <i>E</i> in eV) is written to file <a href="#fildos">fildos</a>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm38"><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 <a href="#degauss">degauss</a> is set to some value in namelist &DOS, that value
|
||||
(and the optional value for <a href="#ngauss">ngauss</a>) is used
|
||||
|
||||
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &DOS, the
|
||||
value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
|
||||
file (they will be the same used in the pw.x calculations)
|
||||
|
||||
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &DOS, AND
|
||||
there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
|
||||
file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,135 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: dos.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
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
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &DOS
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: prefix of input file produced by pw.x
|
||||
(wavefunctions are not needed)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ngauss
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Status: optional
|
||||
Description: Type of gaussian broadening:
|
||||
|
||||
= 0 Simple Gaussian (default)
|
||||
|
||||
= 1 Methfessel-Paxton of order 1
|
||||
|
||||
= -1 Marzari-Vanderbilt "cold smearing"
|
||||
|
||||
=-99 Fermi-Dirac function
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: degauss
|
||||
|
||||
Type: REAL
|
||||
Description: gaussian broadening, Ry (not eV!)
|
||||
(see below)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: Emin, Emax
|
||||
|
||||
Type: REAL
|
||||
Default: band extrema
|
||||
Description: 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.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: DeltaE
|
||||
|
||||
Type: REAL
|
||||
Description: energy grid step (eV)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fildos
|
||||
|
||||
Type: CHARACTER
|
||||
Default: '"prefix".dos'
|
||||
Description: output file containing DOS(E)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
|
||||
:::: Notes
|
||||
|
||||
|
||||
::: Output
|
||||
|
||||
The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
|
||||
|
||||
|
||||
|
||||
::: Important !
|
||||
|
||||
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
|
||||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018
|
||||
|
|
@ -0,0 +1,205 @@
|
|||
<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>importexport_binary.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:
|
||||
importexport_binary.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="#idm8">&INPUTPP</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">direction</a> | <a href="#idm22">newoutdir</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm30">Notes</a></p>
|
||||
<blockquote><a href="#idm31">Important !</a></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of importexport_binary.x:</b>
|
||||
convert the binary file for the charge density (and
|
||||
for the spin polarization) from the native binary
|
||||
format, that is not machine-independent, to a text-only
|
||||
XML format ("export" phase), and import it back to
|
||||
binary for restarting.
|
||||
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&INPUTPP</b>
|
||||
prefix = '...'
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="INPUTPP"></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>INPUTPP</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="idm9"></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; ">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 style="margin-bottom: -1em;">
|
||||
prefix of input file produced by pw.x
|
||||
(wavefunctions are not needed)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></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; ">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 <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in pw.x
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm16"></a><a name="direction"></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; ">direction</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; "> 'export'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Selects the direction:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'export'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
for converting the charge density from the
|
||||
native binary format to text XML format
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'import'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
for converting a previously exported folder
|
||||
from text XML format to binary format
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</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="newoutdir"></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; ">newoutdir</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; ">
|
||||
<tt>'./import'</tt> if the direction is <tt>'import',</tt>
|
||||
<br> <tt>'./export'</tt> if the direction is <tt>'export'</tt>
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
directory into which the export data is going to be
|
||||
generated; after the 'import' phase, it can be then used as
|
||||
the outdir to restart for instance a pw.x NSCF calculation
|
||||
</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>
|
||||
<blockquote>
|
||||
<a name="idm30"><h3>Notes</h3></a>
|
||||
<blockquote>
|
||||
<a name="idm31"><h4>Important !</h4></a>
|
||||
<blockquote><pre>
|
||||
The utility will also expect to find, and copy, the
|
||||
outdir/data-file.xml and the *.UPF pseudopotential files in the
|
||||
<a href="#prefix">prefix</a>.save subdirectory, and will copy them from the outdir
|
||||
to the newoutdir. It will then convert the charge density and
|
||||
spin polarization files in the correct format. Other files,
|
||||
in particular wavefunctions and the band structure (files
|
||||
eigenvals.xml in the K????? subfolder) are ignored and not
|
||||
copied.
|
||||
|
||||
If you need also these files, please copy them by hand (they
|
||||
are anyway already in text XML format).
|
||||
|
||||
Note that while a NSCF calculation does not need the
|
||||
band structure files, many other codes (in particular the
|
||||
post-processing ones) may need them.
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:37 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,104 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: importexport_binary.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of importexport_binary.x:
|
||||
convert the binary file for the charge density (and
|
||||
for the spin polarization) from the native binary
|
||||
format, that is not machine-independent, to a text-only
|
||||
XML format ("export" phase), and import it back to
|
||||
binary for restarting.
|
||||
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTPP
|
||||
prefix = '...'
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPP
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: prefix of input file produced by pw.x
|
||||
(wavefunctions are not needed)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: direction
|
||||
|
||||
Type: CHARACTER
|
||||
Description:
|
||||
Selects the direction:
|
||||
|
||||
'export' :
|
||||
for converting the charge density from the
|
||||
native binary format to text XML format
|
||||
|
||||
'import' :
|
||||
for converting a previously exported folder
|
||||
from text XML format to binary format
|
||||
Default: 'export'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: newoutdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory into which the export data is going to be
|
||||
generated; after the 'import' phase, it can be then used as
|
||||
the outdir to restart for instance a pw.x NSCF calculation
|
||||
Default: './import' if the direction is 'import',
|
||||
'./export' if the direction is 'export'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
|
||||
:::: Notes
|
||||
|
||||
|
||||
::: Important !
|
||||
|
||||
The utility will also expect to find, and copy, the
|
||||
outdir/data-file.xml and the *.UPF pseudopotential files in the
|
||||
"prefix".save subdirectory, and will copy them from the outdir
|
||||
to the newoutdir. It will then convert the charge density and
|
||||
spin polarization files in the correct format. Other files,
|
||||
in particular wavefunctions and the band structure (files
|
||||
eigenvals.xml in the K????? subfolder) are ignored and not
|
||||
copied.
|
||||
|
||||
If you need also these files, please copy them by hand (they
|
||||
are anyway already in text XML format).
|
||||
|
||||
Note that while a NSCF calculation does not need the
|
||||
band structure files, many other codes (in particular the
|
||||
post-processing ones) may need them.
|
||||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:37 CEST 2018
|
||||
|
|
@ -0,0 +1,860 @@
|
|||
<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>pp.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:
|
||||
pp.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">&INPUTPP</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm16">prefix</a> | <a href="#idm18">outdir</a> | <a href="#idm22">filplot</a> | <a href="#idm24">plot_num</a> | <a href="#idm35">spin_component</a> | <a href="#idm40">spin_component</a> | <a href="#idm45">emin</a> | <a href="#idm48">emax</a> | <a href="#idm52">delta_e</a> | <a href="#idm56">degauss_ldos</a> | <a href="#idm62">sample_bias</a> | <a href="#idm66">kpoint</a> | <a href="#idm68">kband</a> | <a href="#idm70">lsign</a> | <a href="#idm72">spin_component</a> | <a href="#idm79">emin</a> | <a href="#idm81">emax</a> | <a href="#idm85">spin_component</a> | <a href="#idm90">spin_component</a> | <a href="#idm95">spin_component</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm98">&PLOT</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm99">nfile</a> | <a href="#idm104">filepp</a> | <a href="#idm108">weight</a> | <a href="#idm113">iflag</a> | <a href="#idm115">output_format</a> | <a href="#idm117">fileout</a> | <a href="#idm120">interpolation</a> | <a href="#idm129">e1</a> | <a href="#idm131">x0</a> | <a href="#idm133">nx</a> | <a href="#idm138">e1</a> | <a href="#idm139">e2</a> | <a href="#idm143">x0</a> | <a href="#idm146">nx</a> | <a href="#idm147">ny</a> | <a href="#idm152">e1</a> | <a href="#idm153">e2</a> | <a href="#idm154">e3</a> | <a href="#idm159">x0</a> | <a href="#idm163">nx</a> | <a href="#idm164">ny</a> | <a href="#idm165">nz</a> | <a href="#idm183">radius</a> | <a href="#idm186">nx</a> | <a href="#idm187">ny</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of pp.x:</b> data analysis and plotting.
|
||||
|
||||
The code performs two steps:
|
||||
|
||||
(1) reads the output produced by <b>pw.x,</b> extracts and calculates
|
||||
the desired quantity/quantities (rho, V, ...)
|
||||
|
||||
(2) writes the desired quantity to file in a suitable format for
|
||||
various types of plotting and various plotting programs
|
||||
|
||||
The input data of this program is read from standard input
|
||||
or from file and has the following format:
|
||||
|
||||
NAMELIST <b>&INPUTPP</b>
|
||||
containing the variables for step (1), followed by
|
||||
|
||||
NAMELIST <b>&PLOT</b>
|
||||
containing the variables for step (2)
|
||||
|
||||
The two steps can be performed independently. In order to perform
|
||||
only step (2), leave namelist <b>&INPUTPP</b> blank. In order to perform
|
||||
only step (1), do not specify namelist <b>&PLOT</b>
|
||||
|
||||
Intermediate results from step 1 can be saved to disk (see
|
||||
variable <a href="#filplot">filplot</a> in <b>&INPUTPP)</b> and later read in step 2.
|
||||
Since the file with intermediate results is formatted, it
|
||||
can be safely transferred to a different machine. This
|
||||
also allows plotting of a linear combination (for instance,
|
||||
charge differences) by saving two intermediate files and
|
||||
combining them (see variables <a href="#weight">weight</a> and <a href="#filepp">filepp</a> in <b>&PLOT)</b>
|
||||
|
||||
All output quantities are in ATOMIC (RYDBERG) UNITS unless
|
||||
otherwise explicitly specified.
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm15"></a><a name="INPUTPP"></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>INPUTPP</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; ">CHARACTER</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="idm18"></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; ">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 <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in pw.x
|
||||
</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="filplot"></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; ">filplot</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file "filplot" contains the quantity selected by plot_num
|
||||
(can be saved for further processing)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="plot_num"></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; ">plot_num</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Selects what to save in filplot:
|
||||
|
||||
0 = electron (pseudo-)charge density
|
||||
|
||||
1 = total potential V_bare + V_H + V_xc
|
||||
|
||||
2 = local ionic potential V_bare
|
||||
|
||||
3 = local density of states at specific energy or grid of energies
|
||||
(number of states per volume, in bohr^3, per energy unit, in Ry)
|
||||
|
||||
4 = local density of electronic entropy
|
||||
|
||||
5 = STM images
|
||||
Tersoff and Hamann, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.805">PRB 31, 805 (1985)</a>
|
||||
|
||||
6 = spin polarization (rho(up)-rho(down))
|
||||
|
||||
7 = contribution of selected wavefunction(s) to the
|
||||
(pseudo-)charge density. For norm-conserving PPs,
|
||||
|psi|^2 (psi=selected wavefunction). Noncollinear case:
|
||||
contribution of the given state to the charge or
|
||||
to the magnetization along the direction indicated
|
||||
by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
|
||||
|
||||
8 = electron localization function (ELF)
|
||||
|
||||
9 = charge density minus superposition of atomic densities
|
||||
|
||||
10 = integrated local density of states (ILDOS)
|
||||
from <a href="#emin">emin</a> to <a href="#emax">emax</a> (emin, emax in eV)
|
||||
if <a href="#emax">emax</a> is not specified, <a href="#emax">emax</a>=E_fermi
|
||||
|
||||
11 = the V_bare + V_H potential
|
||||
|
||||
12 = the sawtooth electric field potential (if present)
|
||||
|
||||
13 = the noncollinear magnetization.
|
||||
|
||||
17 = all-electron valence charge density
|
||||
can be performed for PAW calculations only
|
||||
requires a very dense real-space grid!
|
||||
|
||||
18 = The exchange and correlation magnetic field in the noncollinear case
|
||||
|
||||
19 = Reduced density gradient
|
||||
( J. Chem. Theory Comput. 7, 625 (2011), <a href="http://dx.doi.org/10.1021/ct100641a">doi:10.1021/ct100641a</a> )
|
||||
Set the isosurface between 0.3 and 0.6 to plot the
|
||||
non-covalent interactions (see also plot_num = 20)
|
||||
|
||||
20 = Product of the electron density (charge) and the second
|
||||
eigenvalue of the electron-density Hessian matrix;
|
||||
used to colorize the RDG plot (plot_num = 19)
|
||||
|
||||
21 = all-electron charge density (valence+core).
|
||||
For PAW calculations only; requires a very dense real-space grid.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
|
||||
<b>IF </b><tt><em>plot_num=0</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for total charge (plot_num=0):
|
||||
</b></p>
|
||||
<a name="idm35"></a><a name="spin_component"></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; ">spin_component</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;">
|
||||
0 = total charge (default value),
|
||||
1 = spin up charge,
|
||||
2 = spin down charge.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=1</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for total potential (plot_num=1):
|
||||
</b></p>
|
||||
<a name="idm40"></a><a name="spin_component"></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; ">spin_component</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;">
|
||||
0 = spin averaged potential (default value),
|
||||
1 = spin up potential,
|
||||
2 = spin down potential.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=3</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for LDOS (plot_num=3):
|
||||
LDOS is plotted on grid [emin, emax] with spacing delta_e.
|
||||
</b></p>
|
||||
<a name="idm45"></a><a name="emin"></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; ">emin</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; "> e_fermi
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
lower boundary of energy grid (in eV).
|
||||
|
||||
Defaults to Fermi energy.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm48"></a><a name="emax"></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; ">emax</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>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 style="margin-bottom: -1em;">
|
||||
upper boundary of energy grid (in eV).
|
||||
|
||||
If not specified, LDOS is computed just for energy <a href="#emin">emin</a>
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm52"></a><a name="delta_e"></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; ">delta_e</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; "> 0.1
|
||||
</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 style="margin-bottom: -1em;">
|
||||
spacing of energy grid (in eV).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm56"></a><a name="degauss_ldos"></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; ">degauss_ldos</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; "> degauss (converted to eV)
|
||||
</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 style="margin-bottom: -1em;">
|
||||
broadening of energy levels for LDOS (in eV).
|
||||
|
||||
Defaults to broadening degauss specified for electronic smearing
|
||||
in pw.x calculation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=5</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for STM images (plot_num=5):
|
||||
</b></p>
|
||||
<a name="idm62"></a><a name="sample_bias"></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; ">sample_bias</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 style="margin-bottom: -1em;">
|
||||
the bias of the sample (Ry) in stm images
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=7</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for |psi|^2 (plot_num=7):
|
||||
</b></p>
|
||||
<a name="idm66"></a><a name="kpoint"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">kpoint(i), i=1,2</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Unpolarized and noncollinear case:
|
||||
k-point(s) to be plotted
|
||||
LSDA:
|
||||
k-point(s) and spin polarization to be plotted
|
||||
(spin-up and spin-down correspond to different k-points!)
|
||||
|
||||
To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
|
||||
To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm68"></a><a name="kband"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">kband(i), i=1,2</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Band(s) to be plotted.
|
||||
|
||||
To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
|
||||
To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm70"></a><a name="lsign"></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; ">lsign</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if true and k point is Gamma, plot |psi|^2 sign(psi)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm72"></a><a name="spin_component"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">spin_component(i), i=1,2</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 style="margin-bottom: -1em;">
|
||||
<b>Noncollinear case only:</b>
|
||||
plot the contribution of the given state(s) to the charge
|
||||
or to the magnetization along the direction(s) indicated
|
||||
by spin_component:
|
||||
0 = charge (default),
|
||||
1 = x,
|
||||
2 = y,
|
||||
3 = z.
|
||||
|
||||
Ignored in unpolarized or LSDA case
|
||||
|
||||
To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
|
||||
To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=10</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for ILDOS (plot_num=10):
|
||||
</b></p>
|
||||
<a name="idm79"></a><a name="emin"></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; ">emin</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 style="margin-bottom: -1em;">
|
||||
lower energy boundary (in eV)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm81"></a><a name="emax"></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; ">emax</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 style="margin-bottom: -1em;">
|
||||
upper energy boundary (in eV),
|
||||
i.e. compute ILDOS from <a href="#emin">emin</a> to <a href="#emax">emax</a>
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm85"></a><a name="spin_component"></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; ">spin_component</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;">
|
||||
for LSDA case only: plot the contribution to ILDOS of
|
||||
0 = spin-up + spin-down (default)
|
||||
1 = spin-up only
|
||||
2 = spin-down only
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=13</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for noncollinear magnetization (plot_num=13):
|
||||
</b></p>
|
||||
<a name="idm90"></a><a name="spin_component"></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; ">spin_component</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;">
|
||||
0 = absolute value (default value)
|
||||
1 = x component of the magnetization
|
||||
2 = y component of the magnetization
|
||||
3 = z component of the magnetization
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>plot_num=17</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b>
|
||||
Options for reconstructed charge density (plot_num=17):
|
||||
</b></p>
|
||||
<a name="idm95"></a><a name="spin_component"></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; ">spin_component</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;">
|
||||
0 = total charge (default value),
|
||||
1 = spin up charge,
|
||||
2 = spin down charge.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
</td></tr></table>
|
||||
</td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
<a name="idm98"></a><a name="PLOT"></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>PLOT</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="idm99"></a><a name="nfile"></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; ">nfile</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; "> 1
|
||||
</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 style="margin-bottom: -1em;">
|
||||
the number of data files to read
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<a name="idm104"></a><a name="filepp"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">filepp(i), i=1,nfile</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; "> filepp(1)=filplot
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
nfile = 1 : file containing the quantity to be plotted
|
||||
nfile > 1 : see <a href="#weight">weight</a>
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm108"></a><a name="weight"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">weight(i), i=1,nfile</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; "> weight(1)=1.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
weighing factors: assuming that rho(i) is the quantity
|
||||
read from filepp(i), the quantity that will be plotted is:
|
||||
|
||||
weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<p><pre>
|
||||
<b>BEWARE:</b> atomic coordinates are read from the first file;
|
||||
if their number is different for different files,
|
||||
the first file must have the largest number of atoms
|
||||
</pre></p>
|
||||
</td></tr></table>
|
||||
<a name="idm113"></a><a name="iflag"></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; ">iflag</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
0 = 1D plot of the spherical average
|
||||
1 = 1D plot
|
||||
2 = 2D plot
|
||||
3 = 3D plot
|
||||
4 = 2D polar plot on a sphere
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm115"></a><a name="output_format"></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; ">output_format</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
(ignored on 1D plot)
|
||||
|
||||
0 = format suitable for gnuplot (1D)
|
||||
|
||||
1 = format suitable for contour.x (2D)
|
||||
|
||||
2 = format suitable for plotrho (2D)
|
||||
|
||||
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
|
||||
|
||||
4 = format suitable for gOpenMol (3D)
|
||||
(formatted: convert to unformatted *.plt)
|
||||
|
||||
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
|
||||
|
||||
6 = format as gaussian cube file (3D)
|
||||
(can be read by many programs)
|
||||
|
||||
7 = format suitable for gnuplot (2D) x, y, f(x,y)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm117"></a><a name="fileout"></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; ">fileout</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; "> standard output
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of the file to which the plot is written
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm120"></a><a name="interpolation"></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; ">interpolation</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; "> 'fourier'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Type of interpolation:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'fourier'</span></tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'bspline'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (EXPERIMENTAL)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
|
||||
<b>IF </b><tt><em>iflag = 0 or 1</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b> the following variables are REQUIRED:
|
||||
</b></p>
|
||||
<a name="idm129"></a><a name="e1"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">e1(i), i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vector which determines the plotting line (in alat units)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm131"></a><a name="x0"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">x0(i), i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vector, origin of the line (in alat units)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm133"></a><a name="nx"></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; ">nx</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of points in the line:
|
||||
|
||||
rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>iflag = 2</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b> the following variables are REQUIRED:
|
||||
</b></p>
|
||||
<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="idm138"></a><a name="e1"></a>e1(i),
|
||||
<a name="idm139"></a><a name="e2"></a>e2(i),
|
||||
|
||||
i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vectors which determine the plotting plane (in alat units)
|
||||
|
||||
BEWARE: <b>e1</b> and <b>e2</b> must be orthogonal
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm143"></a><a name="x0"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">x0(i), i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vector, origin of the plane (in alat units)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm146"></a><a name="nx"></a>nx, <a name="idm147"></a><a name="ny"></a>ny</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of points in the plane:
|
||||
|
||||
rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
|
||||
+ e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>iflag = 3</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b> the following variables are OPTIONAL:
|
||||
</b></p>
|
||||
<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="idm152"></a><a name="e1"></a>e1(i),
|
||||
<a name="idm153"></a><a name="e2"></a>e2(i),
|
||||
<a name="idm154"></a><a name="e3"></a>e3(i),
|
||||
|
||||
i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vectors which determine the plotting parallelepiped
|
||||
(if present, must be orthogonal)
|
||||
|
||||
<a href="#e1">e1</a>, <a href="#e2">e2</a>, and <a href="#e3">e3</a> are in alat units !
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm159"></a><a name="x0"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">x0(i), i=1,3</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 style="margin-bottom: -1em;">
|
||||
3D vector, origin of the parallelepiped
|
||||
|
||||
<a href="#x0">x0</a> is in alat units !
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm163"></a><a name="nx"></a>nx, <a name="idm164"></a><a name="ny"></a>ny, <a name="idm165"></a><a name="nz"></a>nz</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of points in the parallelepiped:
|
||||
|
||||
rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
|
||||
+ e2 * (j-1)/ny
|
||||
+ e3 * (k-1)/nz ),
|
||||
i = 1, nx ; j = 1, ny ; k = 1, nz
|
||||
|
||||
- If <a href="#output_format">output_format</a> = 3 (XCRYSDEN), the above variables
|
||||
are used to determine the grid to plot.
|
||||
|
||||
- If <a href="#output_format">output_format</a> = 5 (XCRYSDEN), the above variables
|
||||
are ignored, the entire FFT grid is written in the
|
||||
XCRYSDEN format - works for any crystal axis (VERY FAST)
|
||||
|
||||
- If <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a> are present, and <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a> are parallel
|
||||
to xyz and parallel to crystal axis, a subset of the
|
||||
FFT grid that approximately covers the parallelepiped
|
||||
defined by <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a>, is written (presently only
|
||||
if <a href="#output_format">output_format</a> = 4, i.e. gopenmol format) - works only
|
||||
if the crystal axis are parallel to xyz
|
||||
|
||||
- Otherwise, the required 3D grid is generated from the
|
||||
Fourier components (may be VERY slow)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
<b>ELSEIF </b><tt><em>iflag = 4</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||||
<p><b> the following variables are REQUIRED:
|
||||
</b></p>
|
||||
<a name="idm183"></a><a name="radius"></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; ">radius</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 style="margin-bottom: -1em;">
|
||||
Radius of the sphere (alat units), centered at (0,0,0)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm186"></a><a name="nx"></a>nx, <a name="idm187"></a><a name="ny"></a>ny</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of points in the polar plane:
|
||||
|
||||
phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
|
||||
theta(j) = pi * (j - 1)/(ny-1), j=1, ny
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></table></blockquote>
|
||||
</td></tr></table>
|
||||
</td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:34 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,587 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pp.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of pp.x: data analysis and plotting.
|
||||
|
||||
The code performs two steps:
|
||||
|
||||
(1) reads the output produced by pw.x, extracts and calculates
|
||||
the desired quantity/quantities (rho, V, ...)
|
||||
|
||||
(2) writes the desired quantity to file in a suitable format for
|
||||
various types of plotting and various plotting programs
|
||||
|
||||
The input data of this program is read from standard input
|
||||
or from file and has the following format:
|
||||
|
||||
NAMELIST &INPUTPP
|
||||
containing the variables for step (1), followed by
|
||||
|
||||
NAMELIST &PLOT
|
||||
containing the variables for step (2)
|
||||
|
||||
The two steps can be performed independently. In order to perform
|
||||
only step (2), leave namelist &INPUTPP blank. In order to perform
|
||||
only step (1), do not specify namelist &PLOT
|
||||
|
||||
Intermediate results from step 1 can be saved to disk (see
|
||||
variable "filplot" in &INPUTPP) and later read in step 2.
|
||||
Since the file with intermediate results is formatted, it
|
||||
can be safely transferred to a different machine. This
|
||||
also allows plotting of a linear combination (for instance,
|
||||
charge differences) by saving two intermediate files and
|
||||
combining them (see variables "weight" and "filepp" in &PLOT)
|
||||
|
||||
All output quantities are in ATOMIC (RYDBERG) UNITS unless
|
||||
otherwise explicitly specified.
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPP
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix of files saved by program pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filplot
|
||||
|
||||
Type: CHARACTER
|
||||
Description: file "filplot" contains the quantity selected by plot_num
|
||||
(can be saved for further processing)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: plot_num
|
||||
|
||||
Type: INTEGER
|
||||
Description: Selects what to save in filplot:
|
||||
|
||||
0 = electron (pseudo-)charge density
|
||||
|
||||
1 = total potential V_bare + V_H + V_xc
|
||||
|
||||
2 = local ionic potential V_bare
|
||||
|
||||
3 = local density of states at specific energy or grid of energies
|
||||
(number of states per volume, in bohr^3, per energy unit, in Ry)
|
||||
|
||||
4 = local density of electronic entropy
|
||||
|
||||
5 = STM images
|
||||
Tersoff and Hamann, PRB 31, 805 (1985)
|
||||
|
||||
6 = spin polarization (rho(up)-rho(down))
|
||||
|
||||
7 = contribution of selected wavefunction(s) to the
|
||||
(pseudo-)charge density. For norm-conserving PPs,
|
||||
|psi|^2 (psi=selected wavefunction). Noncollinear case:
|
||||
contribution of the given state to the charge or
|
||||
to the magnetization along the direction indicated
|
||||
by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
|
||||
|
||||
8 = electron localization function (ELF)
|
||||
|
||||
9 = charge density minus superposition of atomic densities
|
||||
|
||||
10 = integrated local density of states (ILDOS)
|
||||
from "emin" to "emax" (emin, emax in eV)
|
||||
if "emax" is not specified, "emax"=E_fermi
|
||||
|
||||
11 = the V_bare + V_H potential
|
||||
|
||||
12 = the sawtooth electric field potential (if present)
|
||||
|
||||
13 = the noncollinear magnetization.
|
||||
|
||||
17 = all-electron valence charge density
|
||||
can be performed for PAW calculations only
|
||||
requires a very dense real-space grid!
|
||||
|
||||
18 = The exchange and correlation magnetic field in the noncollinear case
|
||||
|
||||
19 = Reduced density gradient
|
||||
( J. Chem. Theory Comput. 7, 625 (2011), doi:10.1021/ct100641a )
|
||||
Set the isosurface between 0.3 and 0.6 to plot the
|
||||
non-covalent interactions (see also plot_num = 20)
|
||||
|
||||
20 = Product of the electron density (charge) and the second
|
||||
eigenvalue of the electron-density Hessian matrix;
|
||||
used to colorize the RDG plot (plot_num = 19)
|
||||
|
||||
21 = all-electron charge density (valence+core).
|
||||
For PAW calculations only; requires a very dense real-space grid.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
________________________________________________________________________
|
||||
* IF plot_num=0 :
|
||||
|
||||
OPTIONS FOR TOTAL CHARGE (PLOT_NUM=0):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: 0 = total charge (default value),
|
||||
1 = spin up charge,
|
||||
2 = spin down charge.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=1 :
|
||||
|
||||
OPTIONS FOR TOTAL POTENTIAL (PLOT_NUM=1):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: 0 = spin averaged potential (default value),
|
||||
1 = spin up potential,
|
||||
2 = spin down potential.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=3 :
|
||||
|
||||
OPTIONS FOR LDOS (PLOT_NUM=3):
|
||||
LDOS IS PLOTTED ON GRID [EMIN, EMAX] WITH SPACING DELTA_E.
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: emin
|
||||
|
||||
Type: REAL
|
||||
Default: e_fermi
|
||||
Description: lower boundary of energy grid (in eV).
|
||||
|
||||
Defaults to Fermi energy.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: emax
|
||||
|
||||
Type: REAL
|
||||
Status: OPTIONAL
|
||||
Description: upper boundary of energy grid (in eV).
|
||||
|
||||
If not specified, LDOS is computed just for energy "emin"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: delta_e
|
||||
|
||||
Type: REAL
|
||||
Default: 0.1
|
||||
Status: OPTIONAL
|
||||
Description: spacing of energy grid (in eV).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: degauss_ldos
|
||||
|
||||
Type: REAL
|
||||
Default: degauss (converted to eV)
|
||||
Status: OPTIONAL
|
||||
Description: broadening of energy levels for LDOS (in eV).
|
||||
|
||||
Defaults to broadening degauss specified for electronic smearing
|
||||
in pw.x calculation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=5 :
|
||||
|
||||
OPTIONS FOR STM IMAGES (PLOT_NUM=5):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: sample_bias
|
||||
|
||||
Type: REAL
|
||||
Description: the bias of the sample (Ry) in stm images
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=7 :
|
||||
|
||||
OPTIONS FOR |PSI|^2 (PLOT_NUM=7):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: kpoint(i), i=1,2
|
||||
|
||||
Type: INTEGER
|
||||
Description: Unpolarized and noncollinear case:
|
||||
k-point(s) to be plotted
|
||||
LSDA:
|
||||
k-point(s) and spin polarization to be plotted
|
||||
(spin-up and spin-down correspond to different k-points!)
|
||||
|
||||
To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
|
||||
To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: kband(i), i=1,2
|
||||
|
||||
Type: INTEGER
|
||||
Description: Band(s) to be plotted.
|
||||
|
||||
To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
|
||||
To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lsign
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if true and k point is Gamma, plot |psi|^2 sign(psi)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component(i), i=1,2
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Status: OPTIONAL
|
||||
Description: Noncollinear case only:
|
||||
plot the contribution of the given state(s) to the charge
|
||||
or to the magnetization along the direction(s) indicated
|
||||
by spin_component:
|
||||
0 = charge (default),
|
||||
1 = x,
|
||||
2 = y,
|
||||
3 = z.
|
||||
|
||||
Ignored in unpolarized or LSDA case
|
||||
|
||||
To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
|
||||
To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=10 :
|
||||
|
||||
OPTIONS FOR ILDOS (PLOT_NUM=10):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: emin
|
||||
|
||||
Type: REAL
|
||||
Description: lower energy boundary (in eV)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: emax
|
||||
|
||||
Type: REAL
|
||||
Description: upper energy boundary (in eV),
|
||||
i.e. compute ILDOS from "emin" to "emax"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: for LSDA case only: plot the contribution to ILDOS of
|
||||
0 = spin-up + spin-down (default)
|
||||
1 = spin-up only
|
||||
2 = spin-down only
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=13 :
|
||||
|
||||
OPTIONS FOR NONCOLLINEAR MAGNETIZATION (PLOT_NUM=13):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: 0 = absolute value (default value)
|
||||
1 = x component of the magnetization
|
||||
2 = y component of the magnetization
|
||||
3 = z component of the magnetization
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF plot_num=17 :
|
||||
|
||||
OPTIONS FOR RECONSTRUCTED CHARGE DENSITY (PLOT_NUM=17):
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: 0 = total charge (default value),
|
||||
1 = spin up charge,
|
||||
2 = spin down charge.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
ENDIF
|
||||
________________________________________________________________________
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &PLOT
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nfile
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Status: OPTIONAL
|
||||
Description: the number of data files to read
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
///---
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filepp(i), i=1,nfile
|
||||
|
||||
Type: CHARACTER
|
||||
Default: filepp(1)=filplot
|
||||
Description: nfile = 1 : file containing the quantity to be plotted
|
||||
nfile > 1 : see "weight"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: weight(i), i=1,nfile
|
||||
|
||||
Type: REAL
|
||||
Default: weight(1)=1.0
|
||||
Description: weighing factors: assuming that rho(i) is the quantity
|
||||
read from filepp(i), the quantity that will be plotted is:
|
||||
|
||||
weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
BEWARE: atomic coordinates are read from the first file;
|
||||
if their number is different for different files,
|
||||
the first file must have the largest number of atoms
|
||||
|
||||
\\\---
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: iflag
|
||||
|
||||
Type: INTEGER
|
||||
Description: 0 = 1D plot of the spherical average
|
||||
1 = 1D plot
|
||||
2 = 2D plot
|
||||
3 = 3D plot
|
||||
4 = 2D polar plot on a sphere
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: output_format
|
||||
|
||||
Type: INTEGER
|
||||
Description: (ignored on 1D plot)
|
||||
|
||||
0 = format suitable for gnuplot (1D)
|
||||
|
||||
1 = format suitable for contour.x (2D)
|
||||
|
||||
2 = format suitable for plotrho (2D)
|
||||
|
||||
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
|
||||
|
||||
4 = format suitable for gOpenMol (3D)
|
||||
(formatted: convert to unformatted *.plt)
|
||||
|
||||
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
|
||||
|
||||
6 = format as gaussian cube file (3D)
|
||||
(can be read by many programs)
|
||||
|
||||
7 = format suitable for gnuplot (2D) x, y, f(x,y)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fileout
|
||||
|
||||
Type: CHARACTER
|
||||
Default: standard output
|
||||
Description: name of the file to which the plot is written
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: interpolation
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'fourier'
|
||||
Description:
|
||||
Type of interpolation:
|
||||
'fourier'
|
||||
|
||||
'bspline' :
|
||||
(EXPERIMENTAL)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
________________________________________________________________________
|
||||
* IF iflag = 0 or 1 :
|
||||
|
||||
THE FOLLOWING VARIABLES ARE REQUIRED:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: e1(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vector which determines the plotting line (in alat units)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: x0(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vector, origin of the line (in alat units)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nx
|
||||
|
||||
Type: INTEGER
|
||||
Description: number of points in the line:
|
||||
|
||||
rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF iflag = 2 :
|
||||
|
||||
THE FOLLOWING VARIABLES ARE REQUIRED:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: e1(i), e2(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vectors which determine the plotting plane (in alat units)
|
||||
|
||||
BEWARE: @b e1 and @b e2 must be orthogonal
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: x0(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vector, origin of the plane (in alat units)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: nx, ny
|
||||
|
||||
Type: INTEGER
|
||||
Description: Number of points in the plane:
|
||||
|
||||
rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
|
||||
+ e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF iflag = 3 :
|
||||
|
||||
THE FOLLOWING VARIABLES ARE OPTIONAL:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: e1(i), e2(i), e3(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vectors which determine the plotting parallelepiped
|
||||
(if present, must be orthogonal)
|
||||
|
||||
@ref e1, @ref e2, and @ref e3 are in alat units !
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: x0(i), i=1,3
|
||||
|
||||
Type: REAL
|
||||
Description: 3D vector, origin of the parallelepiped
|
||||
|
||||
"x0" is in alat units !
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: nx, ny, nz
|
||||
|
||||
Type: INTEGER
|
||||
Description: Number of points in the parallelepiped:
|
||||
|
||||
rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
|
||||
+ e2 * (j-1)/ny
|
||||
+ e3 * (k-1)/nz ),
|
||||
i = 1, nx ; j = 1, ny ; k = 1, nz
|
||||
|
||||
- If @ref output_format = 3 (XCRYSDEN), the above variables
|
||||
are used to determine the grid to plot.
|
||||
|
||||
- If @ref output_format = 5 (XCRYSDEN), the above variables
|
||||
are ignored, the entire FFT grid is written in the
|
||||
XCRYSDEN format - works for any crystal axis (VERY FAST)
|
||||
|
||||
- If @ref e1, @ref e2, @ref e3, @ref x0 are present, and @ref e1, @ref e2, @ref e3 are parallel
|
||||
to xyz and parallel to crystal axis, a subset of the
|
||||
FFT grid that approximately covers the parallelepiped
|
||||
defined by @ref e1, @ref e2, @ref e3, @ref x0, is written (presently only
|
||||
if @ref output_format = 4, i.e. gopenmol format) - works only
|
||||
if the crystal axis are parallel to xyz
|
||||
|
||||
- Otherwise, the required 3D grid is generated from the
|
||||
Fourier components (may be VERY slow)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
* ELSE IF iflag = 4 :
|
||||
|
||||
THE FOLLOWING VARIABLES ARE REQUIRED:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: radius
|
||||
|
||||
Type: REAL
|
||||
Description: Radius of the sphere (alat units), centered at (0,0,0)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: nx, ny
|
||||
|
||||
Type: INTEGER
|
||||
Description: Number of points in the polar plane:
|
||||
|
||||
phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
|
||||
theta(j) = pi * (j - 1)/(ny-1), j=1, ny
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
||||
ENDIF
|
||||
________________________________________________________________________
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:34 CEST 2018
|
||||
|
|
@ -0,0 +1,513 @@
|
|||
<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>projwfc.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:
|
||||
projwfc.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="#idm8">&PROJWFC</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm13">outdir</a> | <a href="#idm17">ngauss</a> | <a href="#idm20">degauss</a> | <a href="#idm24">Emin</a> | <a href="#idm25">Emax</a> | <a href="#idm28">DeltaE</a> | <a href="#idm30">lsym</a> | <a href="#idm35">pawproj</a> | <a href="#idm40">filpdos</a> | <a href="#idm44">filproj</a> | <a href="#idm47">lwrite_overlaps</a> | <a href="#idm51">lbinary_data</a> | <a href="#idm55">kresolveddos</a> | <a href="#idm59">tdosinboxes</a> | <a href="#idm68">n_proj_boxes</a> | <a href="#idm71">irmin(3,n_proj_boxes)</a> | <a href="#idm77">irmax(3,n_proj_boxes)</a> | <a href="#idm83">plotboxes</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm88">Notes</a></p>
|
||||
<blockquote><a href="#idm89">Format of output files</a></blockquote>
|
||||
<blockquote><a href="#idm93">Orbital Order</a></blockquote>
|
||||
<blockquote><a href="#idm95">Defining boxes for the Local DOS(E)</a></blockquote>
|
||||
<blockquote><a href="#idm104">Important notices</a></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of projwfc.x:</b>
|
||||
projects wavefunctions onto orthogonalized atomic wavefunctions,
|
||||
calculates Lowdin charges, spilling parameter, projected DOS
|
||||
(separated into up and down components for lSDA)
|
||||
alternatively, computes the local DOS(E), integrated in volumes
|
||||
given in input
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&PROJWFC</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="PROJWFC"></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>PROJWFC</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="idm9"></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; ">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 style="margin-bottom: -1em;">
|
||||
prefix of input file produced by <b>pw.x</b> (wavefunctions are needed)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm13"></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; ">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 style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in <b>pw.x</b>
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm17"></a><a name="ngauss"></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; ">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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
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" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm20"></a><a name="degauss"></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; ">degauss</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> gaussian broadening, Ry (not eV!)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm24"></a><a name="Emin"></a>Emin, <a name="idm25"></a><a name="Emax"></a>Emax</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 style="margin-bottom: -1em;"> min & max energy (eV) for DOS plot
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm28"></a><a name="DeltaE"></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; ">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 style="margin-bottom: -1em;"> energy grid step (eV)
|
||||
</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="lsym"></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; ">lsym</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if <b>.true.</b> the projections are symmetrized,
|
||||
the partial density of states are computed
|
||||
if <b>.false.</b> the projections are not symmetrized, the partial
|
||||
DOS can be computed only in the k-resolved case
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm35"></a><a name="pawproj"></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; ">pawproj</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;">
|
||||
if <b>.true.</b> use PAW projectors and all-electron PAW basis
|
||||
functions to calculate weight factors for the partial
|
||||
densities of states. Following Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.50.17953">PRB 50, 17953 (1994)</a>,
|
||||
Eq. (4 & 6), the weight factors thus approximate the real
|
||||
charge within the augmentation sphere of each atom.
|
||||
Only for PAW, not implemented in the noncolinear case.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm40"></a><a name="filpdos"></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; ">filpdos</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 <a href="#prefix">prefix</a> variable)
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> prefix for output files containing PDOS(E)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm44"></a><a name="filproj"></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; ">filproj</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; "> (standard output)
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file containing the projections
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="lwrite_overlaps"></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; ">lwrite_overlaps</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;">
|
||||
if <b>.true.,</b> the overlap matrix of the atomic orbitals
|
||||
prior to orthogonalization is written to the atomic_proj datafile.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm51"></a><a name="lbinary_data"></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; ">lbinary_data</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;">
|
||||
if <b>.true.,</b> the atomic_proj datafile is written in binary fmt.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="kresolveddos"></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; ">kresolveddos</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;">
|
||||
if <b>.true.</b> the k-resolved DOS is computed: not summed over
|
||||
all k-points but written as a function of the k-point index.
|
||||
In this case all k-point weights are set to unity
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm59"></a><a name="tdosinboxes"></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; ">tdosinboxes</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;">
|
||||
if <b>.true.</b> compute the local DOS integrated in volumes
|
||||
|
||||
Volumes are defined as boxes with edges parallel to the unit cell,
|
||||
containing the points of the (charge density) FFT grid included within
|
||||
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>, in the three dimensions:
|
||||
|
||||
from <a href="#irmin">irmin</a>(j,n) to <a href="#irmax">irmax</a>(j,n) for j=1,2,3 (n=1,<a href="#n_proj_boxes">n_proj_boxes</a>).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm68"></a><a name="n_proj_boxes"></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; ">n_proj_boxes</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of boxes where the local DOS is computed
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm71"></a><a name="irmin"></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; ">irmin(3,n_proj_boxes)</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; "> 1 for each box
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first point of the given box
|
||||
|
||||
BEWARE: <a href="#irmin">irmin</a> is a 2D array of the form: <a href="#irmin">irmin</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm77"></a><a name="irmax"></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; ">irmax(3,n_proj_boxes)</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 for each box
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
last point of the given box;
|
||||
( 0 stands for the last point in the FFT grid )
|
||||
|
||||
BEWARE: <a href="#irmax">irmax</a> is a 2D array of the form: <a href="#irmax">irmax</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm83"></a><a name="plotboxes"></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; ">plotboxes</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;">
|
||||
if <b>.true.,</b> the boxes are written in output as <b>xsf</b> files with
|
||||
3D datagrids, valued 1.0 inside the box volume and 0 outside
|
||||
(visualize them as isosurfaces with isovalue 0.5)
|
||||
</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>
|
||||
<blockquote>
|
||||
<a name="idm88"><h3>Notes</h3></a>
|
||||
<blockquote>
|
||||
<a name="idm89"><h4>Format of output files</h4></a>
|
||||
<blockquote><pre>
|
||||
Projections are written to standard output, and also to file
|
||||
<a href="#filproj">filproj</a> if given as input.
|
||||
|
||||
The total DOS and the sum of projected DOS are written to file
|
||||
"filpdos".pdos_tot.
|
||||
|
||||
* The format for the collinear, spin-unpolarized case and the
|
||||
non-collinear, spin-orbit case is:
|
||||
E DOS(E) PDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
|
||||
...
|
||||
|
||||
* The format for the non-collinear, non spin-orbit case is:
|
||||
E DOS(E) PDOSup(E) PDOSdw(E)
|
||||
...
|
||||
|
||||
In the collinear case and the non-collinear, non spin-orbit case
|
||||
projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
|
||||
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
||||
(one file per atomic wavefunction found in the pseudopotential file)
|
||||
|
||||
* The format for the collinear, spin-unpolarized case is:
|
||||
E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
|
||||
...
|
||||
where LDOS = \sum m=1,2l+1 PDOS_m(E)
|
||||
and PDOS_m(E) = projected DOS on atomic wfc with component m
|
||||
|
||||
* The format for the collinear, spin-polarized case and the
|
||||
non-collinear, non spin-orbit case is as above with
|
||||
two components for both LDOS(E) and PDOS_m(E)
|
||||
|
||||
In the non-collinear, spin-orbit case (i.e. if there is at least one
|
||||
fully relativistic pseudopotential) wavefunctions are projected
|
||||
onto eigenstates of the total angular-momentum.
|
||||
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
|
||||
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
||||
and j is the value of the total angular momentum.
|
||||
In this case the format is:
|
||||
E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
|
||||
...
|
||||
|
||||
If <a href="#kresolveddos">kresolveddos</a>=.true., the k-point index is prepended
|
||||
to the formats above, e.g. (collinear, spin-unpolarized case)
|
||||
ik E DOS(E) PDOS(E)
|
||||
|
||||
All DOS(E) are in states/eV plotted vs E in eV
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm93"><h4>Orbital Order</h4></a>
|
||||
<blockquote><pre>
|
||||
Order of m-components for each l in the output:
|
||||
|
||||
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
|
||||
|
||||
where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
|
||||
This is determined in file Modules/ylmr2.f90 that calculates spherical harmonics.
|
||||
|
||||
for l=1:
|
||||
1 pz (m=0)
|
||||
2 px (real combination of m=+/-1 with cosine)
|
||||
3 py (real combination of m=+/-1 with sine)
|
||||
|
||||
for l=2:
|
||||
1 dz2 (m=0)
|
||||
2 dzx (real combination of m=+/-1 with cosine)
|
||||
3 dzy (real combination of m=+/-1 with sine)
|
||||
4 dx2-y2 (real combination of m=+/-2 with cosine)
|
||||
5 dxy (real combination of m=+/-2 with sine)
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm95"><h4>Defining boxes for the Local DOS(E)</h4></a>
|
||||
<blockquote><pre>
|
||||
Boxes are specified using the variables <a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>:
|
||||
|
||||
FFT grid points are included from irmin(j,n) to irmax(j,n)
|
||||
for j=1,2,3 and n=1,...,<a href="#n_proj_boxes">n_proj_boxes</a>
|
||||
|
||||
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a> range from 1 to nr1 or nr2 or nr3
|
||||
|
||||
Values larger than nr1/2/3 or smaller than 1 are folded
|
||||
to the unit cell.
|
||||
|
||||
If <a href="#irmax">irmax</a><<a href="#irmin">irmin</a> FFT grid points are included from 1 to irmax
|
||||
and from irmin to nr1/2/3.
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm104"><h4>Important notices</h4></a>
|
||||
<blockquote><pre>
|
||||
* The tetrahedron method is presently not implemented.
|
||||
|
||||
* Gaussian broadening is used in all cases:
|
||||
|
||||
- if <a href="#degauss">degauss</a> is set to some value in namelist &PROJWFC, that value
|
||||
(and the optional value for ngauss) is used
|
||||
|
||||
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &PROJWFC, the
|
||||
value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
|
||||
file (they will be the same used in the pw.x calculations)
|
||||
|
||||
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &PROJWFC, AND
|
||||
there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
|
||||
file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
|
||||
|
||||
|
||||
Obsolete variables, ignored:
|
||||
io_choice
|
||||
smoothing
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,326 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: projwfc.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of projwfc.x:
|
||||
projects wavefunctions onto orthogonalized atomic wavefunctions,
|
||||
calculates Lowdin charges, spilling parameter, projected DOS
|
||||
(separated into up and down components for lSDA)
|
||||
alternatively, computes the local DOS(E), integrated in volumes
|
||||
given in input
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&PROJWFC
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &PROJWFC
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix of input file produced by pw.x (wavefunctions are needed)
|
||||
Default: 'pwscf'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ngauss
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: Type of gaussian broadening:
|
||||
0 ... Simple Gaussian (default)
|
||||
1 ... Methfessel-Paxton of order 1
|
||||
-1 ... Marzari-Vanderbilt "cold smearing"
|
||||
-99 ... Fermi-Dirac function
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: degauss
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: gaussian broadening, Ry (not eV!)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: Emin, Emax
|
||||
|
||||
Type: REAL
|
||||
Default: (band extrema)
|
||||
Description: min & max energy (eV) for DOS plot
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: DeltaE
|
||||
|
||||
Type: REAL
|
||||
Description: energy grid step (eV)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lsym
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: if .true. the projections are symmetrized,
|
||||
the partial density of states are computed
|
||||
if .false. the projections are not symmetrized, the partial
|
||||
DOS can be computed only in the k-resolved case
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pawproj
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true. use PAW projectors and all-electron PAW basis
|
||||
functions to calculate weight factors for the partial
|
||||
densities of states. Following Bloechl, PRB 50, 17953 (1994),
|
||||
Eq. (4 & 6), the weight factors thus approximate the real
|
||||
charge within the augmentation sphere of each atom.
|
||||
Only for PAW, not implemented in the noncolinear case.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filpdos
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for output files containing PDOS(E)
|
||||
Default: (value of "prefix" variable)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: filproj
|
||||
|
||||
Type: CHARACTER
|
||||
Default: (standard output)
|
||||
Description: file containing the projections
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lwrite_overlaps
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true., the overlap matrix of the atomic orbitals
|
||||
prior to orthogonalization is written to the atomic_proj datafile.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lbinary_data
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true., the atomic_proj datafile is written in binary fmt.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: kresolveddos
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true. the k-resolved DOS is computed: not summed over
|
||||
all k-points but written as a function of the k-point index.
|
||||
In this case all k-point weights are set to unity
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: tdosinboxes
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true. compute the local DOS integrated in volumes
|
||||
|
||||
Volumes are defined as boxes with edges parallel to the unit cell,
|
||||
containing the points of the (charge density) FFT grid included within
|
||||
"irmin" and "irmax", in the three dimensions:
|
||||
|
||||
from "irmin"(j,n) to "irmax"(j,n) for j=1,2,3 (n=1,"n_proj_boxes").
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: n_proj_boxes
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: number of boxes where the local DOS is computed
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: irmin(3,n_proj_boxes)
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1 for each box
|
||||
Description: first point of the given box
|
||||
|
||||
BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes")
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: irmax(3,n_proj_boxes)
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0 for each box
|
||||
Description: last point of the given box;
|
||||
( 0 stands for the last point in the FFT grid )
|
||||
|
||||
BEWARE: "irmax" is a 2D array of the form: "irmax"(3,"n_proj_boxes")
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: plotboxes
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true., the boxes are written in output as xsf files with
|
||||
3D datagrids, valued 1.0 inside the box volume and 0 outside
|
||||
(visualize them as isosurfaces with isovalue 0.5)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
|
||||
:::: Notes
|
||||
|
||||
|
||||
::: Format of output files
|
||||
|
||||
Projections are written to standard output, and also to file
|
||||
"filproj" if given as input.
|
||||
|
||||
The total DOS and the sum of projected DOS are written to file
|
||||
"filpdos".pdos_tot.
|
||||
|
||||
* The format for the collinear, spin-unpolarized case and the
|
||||
non-collinear, spin-orbit case is:
|
||||
E DOS(E) PDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
|
||||
...
|
||||
|
||||
* The format for the non-collinear, non spin-orbit case is:
|
||||
E DOS(E) PDOSup(E) PDOSdw(E)
|
||||
...
|
||||
|
||||
In the collinear case and the non-collinear, non spin-orbit case
|
||||
projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
|
||||
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
||||
(one file per atomic wavefunction found in the pseudopotential file)
|
||||
|
||||
* The format for the collinear, spin-unpolarized case is:
|
||||
E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
|
||||
...
|
||||
where LDOS = \sum m=1,2l+1 PDOS_m(E)
|
||||
and PDOS_m(E) = projected DOS on atomic wfc with component m
|
||||
|
||||
* The format for the collinear, spin-polarized case and the
|
||||
non-collinear, non spin-orbit case is as above with
|
||||
two components for both LDOS(E) and PDOS_m(E)
|
||||
|
||||
In the non-collinear, spin-orbit case (i.e. if there is at least one
|
||||
fully relativistic pseudopotential) wavefunctions are projected
|
||||
onto eigenstates of the total angular-momentum.
|
||||
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
|
||||
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
||||
and j is the value of the total angular momentum.
|
||||
In this case the format is:
|
||||
E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
|
||||
...
|
||||
|
||||
If "kresolveddos"=.true., the k-point index is prepended
|
||||
to the formats above, e.g. (collinear, spin-unpolarized case)
|
||||
ik E DOS(E) PDOS(E)
|
||||
|
||||
All DOS(E) are in states/eV plotted vs E in eV
|
||||
|
||||
|
||||
|
||||
::: Orbital Order
|
||||
|
||||
Order of m-components for each l in the output:
|
||||
|
||||
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
|
||||
|
||||
where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
|
||||
This is determined in file Modules/ylmr2.f90 that calculates spherical harmonics.
|
||||
|
||||
for l=1:
|
||||
1 pz (m=0)
|
||||
2 px (real combination of m=+/-1 with cosine)
|
||||
3 py (real combination of m=+/-1 with sine)
|
||||
|
||||
for l=2:
|
||||
1 dz2 (m=0)
|
||||
2 dzx (real combination of m=+/-1 with cosine)
|
||||
3 dzy (real combination of m=+/-1 with sine)
|
||||
4 dx2-y2 (real combination of m=+/-2 with cosine)
|
||||
5 dxy (real combination of m=+/-2 with sine)
|
||||
|
||||
|
||||
|
||||
::: Defining boxes for the Local DOS(E)
|
||||
|
||||
Boxes are specified using the variables "irmin" and "irmax":
|
||||
|
||||
FFT grid points are included from irmin(j,n) to irmax(j,n)
|
||||
for j=1,2,3 and n=1,...,"n_proj_boxes"
|
||||
|
||||
"irmin" and "irmax" range from 1 to nr1 or nr2 or nr3
|
||||
|
||||
Values larger than nr1/2/3 or smaller than 1 are folded
|
||||
to the unit cell.
|
||||
|
||||
If "irmax"<"irmin" FFT grid points are included from 1 to irmax
|
||||
and from irmin to nr1/2/3.
|
||||
|
||||
|
||||
|
||||
::: Important notices
|
||||
|
||||
* The tetrahedron method is presently not implemented.
|
||||
|
||||
* Gaussian broadening is used in all cases:
|
||||
|
||||
- if "degauss" is set to some value in namelist &PROJWFC, that value
|
||||
(and the optional value for ngauss) is used
|
||||
|
||||
- if "degauss" is NOT set to any value in namelist &PROJWFC, 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 &PROJWFC, 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
|
||||
|
||||
|
||||
Obsolete variables, ignored:
|
||||
io_choice
|
||||
smoothing
|
||||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018
|
||||
|
|
@ -0,0 +1,228 @@
|
|||
<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>
|
||||
|
|
@ -0,0 +1,109 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: bgw2pw.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of bgw2pw.x:
|
||||
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 "prefix".save/data-file.xml and
|
||||
writes files "prefix".save/charge-density.dat (charge density in R-space),
|
||||
"prefix".save/gvectors.dat (G-vectors for charge density and potential),
|
||||
"prefix".save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
|
||||
"prefix".save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
|
||||
"prefix".save/K$n/gkvectors.dat (G-vectors for nth k-point).
|
||||
|
||||
bgw2pw.x doesn't modify file "prefix".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).
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUT_BGW2PW
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUT_BGW2PW
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: STRING
|
||||
Status: MANDATORY
|
||||
Description: prefix of files saved by program pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: STRING
|
||||
Default: './'
|
||||
Description: the scratch directory where the massive data-files are written
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: real_or_complex
|
||||
|
||||
Type: INTEGER
|
||||
Default: 2
|
||||
Description: 1 | 2
|
||||
1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
|
||||
time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
|
||||
without inversion symmetry and time-reversal symmetry)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: read wavefunctions in G-space from BerkeleyGW WFN file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'WFN'
|
||||
Description: name of BerkeleyGW WFN input file. Not used if "wfng_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nband
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: number of bands to write (0 = all). Not used if "wfng_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: read charge density in G-space from BerkeleyGW RHO file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'RHO'
|
||||
Description: name of BerkeleyGW RHO input file. Not used if "rhog_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
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|
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===END OF NAMELIST======================================================
|
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|
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|
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<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
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<style>
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body {
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background-color:#ffffff;
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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.syntax, .syntax table {
|
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font-size:14px;
|
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}
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span.namelist {
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color: #214478;
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color: #008000;
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font-weight: bold;
|
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}
|
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</style>
|
||||
<title>molecularpdos.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:
|
||||
molecularpdos.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="#idm9">&INPUTMOPDOS</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm11">xmlfile_full</a> | <a href="#idm12">xmlfile_part</a> | <a href="#idm14">i_atmwfc_beg_full</a> | <a href="#idm17">i_atmwfc_end_full</a> | <a href="#idm20">i_atmwfc_beg_part</a> | <a href="#idm23">i_atmwfc_end_part</a> | <a href="#idm26">i_bnd_beg_full</a> | <a href="#idm29">i_bnd_end_full</a> | <a href="#idm32">i_bnd_beg_part</a> | <a href="#idm35">i_bnd_end_part</a> | <a href="#idm38">fileout</a> | <a href="#idm41">ngauss</a> | <a href="#idm44">degauss</a> | <a href="#idm48">Emin</a> | <a href="#idm49">Emax</a> | <a href="#idm52">DeltaE</a> | <a href="#idm55">kresolveddos</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm58">Notes</a></p>
|
||||
<blockquote><a href="#idm59">Format of output files</a></blockquote>
|
||||
<blockquote><a href="#idm61">Important notices</a></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of molecularpdos.x:</b>
|
||||
Takes the projections onto orthogonalized atomic wavefunctions
|
||||
as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
|
||||
to build an LCAO-like representation of the eigenvalues of a system
|
||||
"full" and "part" of it (each should provide its own atomic_proj.xml file).
|
||||
Then the eigenvectors of the full system are projected onto the ones
|
||||
of the part. For example, to decompose the PDOS of an adsorbed molecule
|
||||
into its molecular orbital, as determined by a gas-phase calculation.
|
||||
|
||||
Reference:
|
||||
An explanation of the keywords and the implementation
|
||||
is provided in Scientific Reports | 6:24603 (2016)
|
||||
<a href="http://dx.doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
|
||||
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&INPUTMOPDOS</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm9"></a><a name="INPUTMOPDOS"></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>INPUTMOPDOS</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>
|
||||
<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="idm11"></a><a name="xmlfile_full"></a>xmlfile_full, <a name="idm12"></a><a name="xmlfile_part"></a>xmlfile_part</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
xml files with atomic projections (produced by projwfc.x)
|
||||
for the full system and its molecular part
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm14"></a><a name="i_atmwfc_beg_full"></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; ">i_atmwfc_beg_full</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first atomic wavefunction of the full system
|
||||
considered for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm17"></a><a name="i_atmwfc_end_full"></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; ">i_atmwfc_end_full</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, i.e., all atomic wavefunctions
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
last atomic wavefunction of the full system
|
||||
considered for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm20"></a><a name="i_atmwfc_beg_part"></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; ">i_atmwfc_beg_part</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first atomic wavefunction of the molecular part
|
||||
considered for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm23"></a><a name="i_atmwfc_end_part"></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; ">i_atmwfc_end_part</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, i.e., all atomic wavefunctions
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first atomic wavefunction of the molecular part
|
||||
considered for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm26"></a><a name="i_bnd_beg_full"></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; ">i_bnd_beg_full</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first eigenstate of the full system to be taken
|
||||
into account for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm29"></a><a name="i_bnd_end_full"></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; ">i_bnd_end_full</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, i.e., all eigenstates
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
last eigenstate of the full system to be taken
|
||||
into account for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm32"></a><a name="i_bnd_beg_part"></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; ">i_bnd_beg_part</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
first eigenstate of the molecular part to be taken
|
||||
into account for the projection
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm35"></a><a name="i_bnd_end_part"></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; ">i_bnd_end_part</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, i.e., all eigenstates
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
last eigenstate of the molecular part to be taken
|
||||
into account for the projection
|
||||
</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="fileout"></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; ">fileout</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; "> 'molecularpdos'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> prefix for output files containing molecular PDOS(E)
|
||||
</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="ngauss"></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; ">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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
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" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm44"></a><a name="degauss"></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; ">degauss</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> gaussian broadening, Ry (not eV!)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<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="idm48"></a><a name="Emin"></a>Emin, <a name="idm49"></a><a name="Emax"></a>Emax</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 style="margin-bottom: -1em;"> min & max energy (eV) for DOS plot
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm52"></a><a name="DeltaE"></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; ">DeltaE</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; "> 0.01
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> energy grid step (eV)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="kresolveddos"></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; ">kresolveddos</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;">
|
||||
if .true. the k-resolved DOS is computed: not summed over
|
||||
all k-points but written as a function of the k-point index.
|
||||
In this case all k-point weights are set to unity
|
||||
</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>
|
||||
<blockquote>
|
||||
<a name="idm58"><h3>Notes</h3></a>
|
||||
<blockquote>
|
||||
<a name="idm59"><h4>Format of output files</h4></a>
|
||||
<blockquote><pre>
|
||||
Projections are written to standard output.
|
||||
|
||||
The molecular projected DOS is written to the file "fileout".mopdos.
|
||||
|
||||
* The format for the spin-unpolarized case is:
|
||||
index_of_molecular_orbital E MOPDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
|
||||
...
|
||||
|
||||
The file "fileout".mopdos_tot contains the sum
|
||||
over the molecular orbitals.
|
||||
|
||||
* The format for the spin-unpolarized case is:
|
||||
E MOPDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
E MOPDOSup(E) MOPDOSdw(E)
|
||||
...
|
||||
|
||||
All DOS(E) are in states/eV plotted vs E in eV
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm61"><h4>Important notices</h4></a>
|
||||
<blockquote><pre>
|
||||
* The atomic wavefunctions identified by the ranges
|
||||
i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
|
||||
i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
|
||||
should correspond to the same atomic states. See the
|
||||
header of the output of projwfc.x for more information.
|
||||
|
||||
* If using k-points, the same unit cell and the same
|
||||
k-points should be used in computing the molecular part,
|
||||
unless you really know what you are doing.
|
||||
|
||||
* The tetrahedron method is presently not implemented.
|
||||
|
||||
* Gaussian broadening is used in all cases
|
||||
(with ngauss and degauss values from input).
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:37 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,226 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: molecularpdos.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of molecularpdos.x:
|
||||
Takes the projections onto orthogonalized atomic wavefunctions
|
||||
as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
|
||||
to build an LCAO-like representation of the eigenvalues of a system
|
||||
"full" and "part" of it (each should provide its own atomic_proj.xml file).
|
||||
Then the eigenvectors of the full system are projected onto the ones
|
||||
of the part. For example, to decompose the PDOS of an adsorbed molecule
|
||||
into its molecular orbital, as determined by a gas-phase calculation.
|
||||
|
||||
Reference:
|
||||
An explanation of the keywords and the implementation
|
||||
is provided in Scientific Reports | 6:24603 (2016)
|
||||
DOI: 10.1038/srep24603 (Supp. Info).
|
||||
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTMOPDOS
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTMOPDOS
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: xmlfile_full, xmlfile_part
|
||||
|
||||
Type: CHARACTER
|
||||
Description: xml files with atomic projections (produced by projwfc.x)
|
||||
for the full system and its molecular part
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_atmwfc_beg_full
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: first atomic wavefunction of the full system
|
||||
considered for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_atmwfc_end_full
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0, i.e., all atomic wavefunctions
|
||||
Description: last atomic wavefunction of the full system
|
||||
considered for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_atmwfc_beg_part
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: first atomic wavefunction of the molecular part
|
||||
considered for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_atmwfc_end_part
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0, i.e., all atomic wavefunctions
|
||||
Description: first atomic wavefunction of the molecular part
|
||||
considered for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_bnd_beg_full
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: first eigenstate of the full system to be taken
|
||||
into account for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_bnd_end_full
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0, i.e., all eigenstates
|
||||
Description: last eigenstate of the full system to be taken
|
||||
into account for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_bnd_beg_part
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: first eigenstate of the molecular part to be taken
|
||||
into account for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: i_bnd_end_part
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0, i.e., all eigenstates
|
||||
Description: last eigenstate of the molecular part to be taken
|
||||
into account for the projection
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fileout
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for output files containing molecular PDOS(E)
|
||||
Default: 'molecularpdos'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ngauss
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: Type of gaussian broadening:
|
||||
0 ... Simple Gaussian (default)
|
||||
1 ... Methfessel-Paxton of order 1
|
||||
-1 ... Marzari-Vanderbilt "cold smearing"
|
||||
-99 ... Fermi-Dirac function
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: degauss
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: gaussian broadening, Ry (not eV!)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: Emin, Emax
|
||||
|
||||
Type: REAL
|
||||
Default: (band extrema)
|
||||
Description: min & max energy (eV) for DOS plot
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: DeltaE
|
||||
|
||||
Type: REAL
|
||||
Default: 0.01
|
||||
Description: energy grid step (eV)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: kresolveddos
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .true. the k-resolved DOS is computed: not summed over
|
||||
all k-points but written as a function of the k-point index.
|
||||
In this case all k-point weights are set to unity
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
|
||||
:::: Notes
|
||||
|
||||
|
||||
::: Format of output files
|
||||
|
||||
Projections are written to standard output.
|
||||
|
||||
The molecular projected DOS is written to the file "fileout".mopdos.
|
||||
|
||||
* The format for the spin-unpolarized case is:
|
||||
index_of_molecular_orbital E MOPDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
|
||||
...
|
||||
|
||||
The file "fileout".mopdos_tot contains the sum
|
||||
over the molecular orbitals.
|
||||
|
||||
* The format for the spin-unpolarized case is:
|
||||
E MOPDOS(E)
|
||||
...
|
||||
|
||||
* The format for the collinear, spin-polarized case is:
|
||||
E MOPDOSup(E) MOPDOSdw(E)
|
||||
...
|
||||
|
||||
All DOS(E) are in states/eV plotted vs E in eV
|
||||
|
||||
|
||||
|
||||
::: Important notices
|
||||
|
||||
* The atomic wavefunctions identified by the ranges
|
||||
i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
|
||||
i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
|
||||
should correspond to the same atomic states. See the
|
||||
header of the output of projwfc.x for more information.
|
||||
|
||||
* If using k-points, the same unit cell and the same
|
||||
k-points should be used in computing the molecular part,
|
||||
unless you really know what you are doing.
|
||||
|
||||
* The tetrahedron method is presently not implemented.
|
||||
|
||||
* Gaussian broadening is used in all cases
|
||||
(with ngauss and degauss values from input).
|
||||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:37 CEST 2018
|
||||
|
|
@ -0,0 +1,711 @@
|
|||
<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>pw2bgw.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:
|
||||
pw2bgw.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="#idm8">&INPUT_PW2BGW</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">real_or_complex</a> | <a href="#idm20">symm_type</a> | <a href="#idm29">wfng_flag</a> | <a href="#idm32">wfng_file</a> | <a href="#idm36">wfng_kgrid</a> | <a href="#idm39">wfng_nk1</a> | <a href="#idm43">wfng_nk2</a> | <a href="#idm47">wfng_nk3</a> | <a href="#idm51">wfng_dk1</a> | <a href="#idm55">wfng_dk2</a> | <a href="#idm59">wfng_dk3</a> | <a href="#idm63">wfng_occupation</a> | <a href="#idm66">wfng_nvmin</a> | <a href="#idm70">wfng_nvmax</a> | <a href="#idm74">rhog_flag</a> | <a href="#idm77">rhog_file</a> | <a href="#idm81">rhog_nvmin</a> | <a href="#idm86">rhog_nvmax</a> | <a href="#idm89">vxcg_flag</a> | <a href="#idm93">vxcg_file</a> | <a href="#idm98">vxc0_flag</a> | <a href="#idm101">vxc0_file</a> | <a href="#idm105">vxc_flag</a> | <a href="#idm108">vxc_file</a> | <a href="#idm112">vxc_integral</a> | <a href="#idm116">vxc_diag_nmin</a> | <a href="#idm120">vxc_diag_nmax</a> | <a href="#idm124">vxc_offdiag_nmin</a> | <a href="#idm128">vxc_offdiag_nmax</a> | <a href="#idm132">vxc_zero_rho_core</a> | <a href="#idm137">vscg_flag</a> | <a href="#idm140">vscg_file</a> | <a href="#idm144">vkbg_flag</a> | <a href="#idm147">vkbg_file</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of pw2bgw.x:</b>
|
||||
Converts the output files produced by pw.x to the input files for BerkeleyGW.
|
||||
|
||||
You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
|
||||
|
||||
You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
|
||||
Use "K_POINTS { tpiba | automatic | crystal }" even for the
|
||||
Gamma-point calculation.
|
||||
|
||||
It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
|
||||
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
|
||||
package (see BerkeleyGW documentation for details).
|
||||
|
||||
You can also run a pw.x "nscf" calculation instead of "bands", but in this
|
||||
case pw.x may generate more k-points than provided in the input file of pw.x.
|
||||
If this is the case for your calculation you will get errors in BerkeleyGW.
|
||||
|
||||
Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
|
||||
the input files for pw.x and pw2bgw.x are distributed together with the
|
||||
BerkeleyGW package.
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&INPUT_PW2BGW</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="INPUT_PW2BGW"></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_PW2BGW</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="idm9"></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="idm12"></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="idm15"></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="idm20"></a><a name="symm_type"></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; ">symm_type</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; "> 'cubic'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
Options are:
|
||||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'cubic'</span></tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'hexagonal'</span></tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<pre style="margin-bottom: -1em;">
|
||||
type of crystal system, <b>'cubic'</b> for space groups 1 ... 142 and 195 ... 230
|
||||
and <b>'hexagonal'</b> for space groups 143 ... 194. Only used if ibrav = 0 in a
|
||||
pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
|
||||
used (except in SAPO code in BerkeleyGW). You can use the default value for
|
||||
all systems. Don't set to different values in different files for the same
|
||||
system or you will get errors in BerkeleyGW.
|
||||
</pre>
|
||||
</blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm29"></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;">
|
||||
write wavefunctions in G-space to 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="idm32"></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 output 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="idm36"></a><a name="wfng_kgrid"></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_kgrid</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;">
|
||||
overwrite k-grid parameters in BerkeleyGW WFN file.
|
||||
If pw.x input file contains an explicit list of k-points,
|
||||
the k-grid parameters in the output of pw.x will be set to zero.
|
||||
Since sigma and absorption in BerkeleyGW both need to know the
|
||||
k-grid dimensions, we patch these parameters into 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="idm39"></a><a name="wfng_nk1"></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_nk1</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 k-points along b_1 reciprocal lattice vector.
|
||||
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm43"></a><a name="wfng_nk2"></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_nk2</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 k-points along b_2 reciprocal lattice vector.
|
||||
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="wfng_nk3"></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_nk3</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 k-points along b_3 reciprocal lattice vector.
|
||||
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm51"></a><a name="wfng_dk1"></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_dk1</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_1 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="wfng_dk2"></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_dk2</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_2 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm59"></a><a name="wfng_dk3"></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_dk3</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_3 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm63"></a><a name="wfng_occupation"></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_occupation</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;">
|
||||
overwrite occupations in 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="idm66"></a><a name="wfng_nvmin"></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_nvmin</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;">
|
||||
index of the lowest occupied band (normally = 1).
|
||||
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm70"></a><a name="wfng_nvmax"></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_nvmax</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;">
|
||||
index of the highest occupied band (normally = number of occupied bands).
|
||||
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm74"></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;">
|
||||
write charge density in G-space to BerkeleyGW RHO file.
|
||||
Only used for the GPP model in sigma code in BerkeleyGW
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm77"></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 output file. Only used for the GPP model in sigma
|
||||
code in BerkeleyGW. 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>
|
||||
<a name="idm81"></a><a name="rhog_nvmin"></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_nvmin</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;">
|
||||
index of the lowest band used for calculation of charge density. This is
|
||||
needed if one wants to exclude semicore states from charge density used
|
||||
for the GPP model in sigma code in BerkeleyGW. Make sure to include the
|
||||
same k-points as in scf calculation. Self-consistent charge density is
|
||||
used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
|
||||
<b>BEWARE:</b> this feature is highly experimental and may not work at all in
|
||||
parallel, with pools, with spins, etc.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm86"></a><a name="rhog_nvmax"></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_nvmax</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;">
|
||||
index of the highest band used for calculation of charge density. See
|
||||
description of rhog_nvmin for more details
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm89"></a><a name="vxcg_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; ">vxcg_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;">
|
||||
write local part of exchange-correlation potential in G-space to
|
||||
BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
|
||||
recommended to use <a href="#vxc_flag">vxc_flag</a> instead
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm93"></a><a name="vxcg_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; ">vxcg_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; "> 'VXC'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
|
||||
it is recommended to use <a href="#vxc_flag">vxc_flag</a> instead. Not used if <a href="#vxcg_flag">vxcg_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="idm98"></a><a name="vxc0_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; ">vxc0_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;">
|
||||
write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm101"></a><a name="vxc0_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; ">vxc0_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; "> 'vxc0.dat'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of output text file for Vxc(G = 0). Only for testing, not required for
|
||||
BerkeleyGW. Not used if <a href="#vxc0_flag">vxc0_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="idm105"></a><a name="vxc_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; ">vxc_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;">
|
||||
write matrix elements of exchange-correlation potential to text file.
|
||||
Only used in sigma code in BerkeleyGW
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm108"></a><a name="vxc_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; ">vxc_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; "> 'vxc.dat'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of output text file for Vxc matrix elements. Only used in sigma code
|
||||
in BerkeleyGW. Not used if <a href="#vxc_flag">vxc_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="idm112"></a><a name="vxc_integral"></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; ">vxc_integral</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; "> 'g'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
'g' | 'r'
|
||||
'g' to compute matrix elements of exchange-correlation potential in G-space.
|
||||
'r' to compute matrix elements of the local part of exchange-correlation
|
||||
potential in R-space. It is recommended to use 'g'. Not used if <a href="#vxc_flag">vxc_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="idm116"></a><a name="vxc_diag_nmin"></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; ">vxc_diag_nmin</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;">
|
||||
minimum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_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="idm120"></a><a name="vxc_diag_nmax"></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; ">vxc_diag_nmax</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;">
|
||||
maximum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_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="idm124"></a><a name="vxc_offdiag_nmin"></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; ">vxc_offdiag_nmin</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;">
|
||||
minimum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_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="idm128"></a><a name="vxc_offdiag_nmax"></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; ">vxc_offdiag_nmax</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;">
|
||||
maximum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_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="idm132"></a><a name="vxc_zero_rho_core"></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; ">vxc_zero_rho_core</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; "> .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
|
||||
exchange-correlation potential. This flag has no effect for pseudopotentials
|
||||
without NLCC.
|
||||
<b>BEWARE:</b> setting <a href="#vxc_zero_rho_core">vxc_zero_rho_core</a> to .FALSE. will produce
|
||||
incorrect results. This functionality is only included for testing purposes
|
||||
and is not meant to be used in a production environment
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm137"></a><a name="vscg_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; ">vscg_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;">
|
||||
write local part of self-consistent potential in G-space to
|
||||
BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm140"></a><a name="vscg_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; ">vscg_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; "> 'VSC'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
|
||||
Not used if <a href="#vscg_flag">vscg_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="idm144"></a><a name="vkbg_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; ">vkbg_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;">
|
||||
write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
|
||||
Only used in SAPO code in BerkeleyGW
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm147"></a><a name="vkbg_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; ">vkbg_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; "> 'VKB'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
|
||||
Not used if <a href="#vkbg_flag">vkbg_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>
|
||||
|
|
@ -0,0 +1,386 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pw2bgw.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of pw2bgw.x:
|
||||
Converts the output files produced by pw.x to the input files for BerkeleyGW.
|
||||
|
||||
You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
|
||||
|
||||
You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
|
||||
Use "K_POINTS { tpiba | automatic | crystal }" even for the
|
||||
Gamma-point calculation.
|
||||
|
||||
It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
|
||||
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
|
||||
package (see BerkeleyGW documentation for details).
|
||||
|
||||
You can also run a pw.x "nscf" calculation instead of "bands", but in this
|
||||
case pw.x may generate more k-points than provided in the input file of pw.x.
|
||||
If this is the case for your calculation you will get errors in BerkeleyGW.
|
||||
|
||||
Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
|
||||
the input files for pw.x and pw2bgw.x are distributed together with the
|
||||
BerkeleyGW package.
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUT_PW2BGW
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUT_PW2BGW
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: STRING
|
||||
Status: MANDATORY
|
||||
Description: prefix of files saved by program pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: STRING
|
||||
Default: './'
|
||||
Description: the scratch directory where the massive data-files are written
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: real_or_complex
|
||||
|
||||
Type: INTEGER
|
||||
Default: 2
|
||||
Description: 1 | 2
|
||||
1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
|
||||
time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
|
||||
without inversion symmetry and time-reversal symmetry)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: symm_type
|
||||
|
||||
Type: STRING
|
||||
Default: 'cubic'
|
||||
Description:
|
||||
Options are:
|
||||
'cubic'
|
||||
'hexagonal'
|
||||
|
||||
type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230
|
||||
and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a
|
||||
pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
|
||||
used (except in SAPO code in BerkeleyGW). You can use the default value for
|
||||
all systems. Don't set to different values in different files for the same
|
||||
system or you will get errors in BerkeleyGW.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write wavefunctions in G-space to BerkeleyGW WFN file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'WFN'
|
||||
Description: name of BerkeleyGW WFN output file. Not used if "wfng_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_kgrid
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: overwrite k-grid parameters in BerkeleyGW WFN file.
|
||||
If pw.x input file contains an explicit list of k-points,
|
||||
the k-grid parameters in the output of pw.x will be set to zero.
|
||||
Since sigma and absorption in BerkeleyGW both need to know the
|
||||
k-grid dimensions, we patch these parameters into BerkeleyGW WFN file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nk1
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: number of k-points along b_1 reciprocal lattice vector.
|
||||
Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nk2
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: number of k-points along b_2 reciprocal lattice vector.
|
||||
Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nk3
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: number of k-points along b_3 reciprocal lattice vector.
|
||||
Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_dk1
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_1 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_dk2
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_2 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_dk3
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
||||
along b_3 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_occupation
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: overwrite occupations in BerkeleyGW WFN file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nvmin
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: index of the lowest occupied band (normally = 1).
|
||||
Not used if "wfng_occupation" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfng_nvmax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: index of the highest occupied band (normally = number of occupied bands).
|
||||
Not used if "wfng_occupation" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write charge density in G-space to BerkeleyGW RHO file.
|
||||
Only used for the GPP model in sigma code in BerkeleyGW
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'RHO'
|
||||
Description: name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
|
||||
code in BerkeleyGW. Not used if "rhog_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_nvmin
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: index of the lowest band used for calculation of charge density. This is
|
||||
needed if one wants to exclude semicore states from charge density used
|
||||
for the GPP model in sigma code in BerkeleyGW. Make sure to include the
|
||||
same k-points as in scf calculation. Self-consistent charge density is
|
||||
used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if "rhog_flag" = .FALSE.
|
||||
BEWARE: this feature is highly experimental and may not work at all in
|
||||
parallel, with pools, with spins, etc.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: rhog_nvmax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: index of the highest band used for calculation of charge density. See
|
||||
description of rhog_nvmin for more details
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxcg_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write local part of exchange-correlation potential in G-space to
|
||||
BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
|
||||
recommended to use "vxc_flag" instead
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxcg_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'VXC'
|
||||
Description: name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
|
||||
it is recommended to use "vxc_flag" instead. Not used if "vxcg_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc0_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc0_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'vxc0.dat'
|
||||
Description: name of output text file for Vxc(G = 0). Only for testing, not required for
|
||||
BerkeleyGW. Not used if "vxc0_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write matrix elements of exchange-correlation potential to text file.
|
||||
Only used in sigma code in BerkeleyGW
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'vxc.dat'
|
||||
Description: name of output text file for Vxc matrix elements. Only used in sigma code
|
||||
in BerkeleyGW. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_integral
|
||||
|
||||
Type: STRING
|
||||
Default: 'g'
|
||||
Description: 'g' | 'r'
|
||||
'g' to compute matrix elements of exchange-correlation potential in G-space.
|
||||
'r' to compute matrix elements of the local part of exchange-correlation
|
||||
potential in R-space. It is recommended to use 'g'. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_diag_nmin
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: minimum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_diag_nmax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: maximum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_offdiag_nmin
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: minimum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_offdiag_nmax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: maximum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vxc_zero_rho_core
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .TRUE.
|
||||
Description: set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
|
||||
exchange-correlation potential. This flag has no effect for pseudopotentials
|
||||
without NLCC.
|
||||
BEWARE: setting "vxc_zero_rho_core" to .FALSE. will produce
|
||||
incorrect results. This functionality is only included for testing purposes
|
||||
and is not meant to be used in a production environment
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vscg_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write local part of self-consistent potential in G-space to
|
||||
BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vscg_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'VSC'
|
||||
Description: name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
|
||||
Not used if "vscg_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vkbg_flag
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
|
||||
Only used in SAPO code in BerkeleyGW
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: vkbg_file
|
||||
|
||||
Type: STRING
|
||||
Default: 'VKB'
|
||||
Description: name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
|
||||
Not used if "vkbg_flag" = .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:36 CEST 2018
|
||||
|
|
@ -0,0 +1,222 @@
|
|||
<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>pw_export.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:
|
||||
pw_export.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="#idm8">&INPUTPP</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">pseudo_dir</a> | <a href="#idm18">psfile</a> | <a href="#idm21">single_file</a> | <a href="#idm24">ascii</a> | <a href="#idm27">pp_file</a> | <a href="#idm33">uspp_spsi</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of pw_export.x:</b>
|
||||
Writes PWSCF data for postprocessing purposes in XML format using IOTK lib.
|
||||
Wave-functions are collected and written using IO_BASE module.
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&INPUTPP</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="INPUTPP"></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>INPUTPP</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="idm9"></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;">
|
||||
the first part of the name of all the file written by the code
|
||||
should be equal to the value given in the main calculations.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></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="idm15"></a><a name="pseudo_dir"></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; ">pseudo_dir</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;">
|
||||
directory containing pseudopotential (PP) files
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="psfile"></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 width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">psfile(i), i=1,ntyp</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; "> (empty string)
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
files containing i-th pseudopotential, where i=1, ntyp.
|
||||
PP numbering must follow the ordering defined in the input of pw.x
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="single_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; ">single_file</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;">
|
||||
if .TRUE. one-file output is produced
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="ascii"></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; ">ascii</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;">
|
||||
if .TRUE. output files are textual, otherwise they are partly binary.
|
||||
</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="pp_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; ">pp_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; "> "<a href="#prefix">prefix</a>.export/"
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Output file.
|
||||
|
||||
If it is omitted, a directory "<a href="#prefix">prefix</a>.export/" is created
|
||||
in outdir and some output files are put there. Anyway all the data
|
||||
are accessible through the "<a href="#prefix">prefix</a>.export/index.xml" file which
|
||||
contains implicit pointers to all the other files in the
|
||||
export directory. If reading is done by the IOTK library
|
||||
all data appear to be in index.xml even if physically it is not.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm33"></a><a name="uspp_spsi"></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; ">uspp_spsi</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;">
|
||||
when using USPP, if set .TRUE. the code writes S | psi >
|
||||
and | psi > vectors separately in the output file.
|
||||
</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 17:11:35 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,103 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pw_export.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of pw_export.x:
|
||||
Writes PWSCF data for postprocessing purposes in XML format using IOTK lib.
|
||||
Wave-functions are collected and written using IO_BASE module.
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTPP
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPP
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: STRING
|
||||
Status: MANDATORY
|
||||
Description: the first part of the name of all the file written by the code
|
||||
should be equal to the value given in the main calculations.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: STRING
|
||||
Default: "./"
|
||||
Description: the scratch directory where the massive data-files are written
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pseudo_dir
|
||||
|
||||
Type: STRING
|
||||
Default: "./"
|
||||
Description: directory containing pseudopotential (PP) files
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: psfile(i), i=1,ntyp
|
||||
|
||||
Type: STRING
|
||||
Default: (empty string)
|
||||
Description: files containing i-th pseudopotential, where i=1, ntyp.
|
||||
PP numbering must follow the ordering defined in the input of pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: single_file
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: if .TRUE. one-file output is produced
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ascii
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: if .TRUE. output files are textual, otherwise they are partly binary.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pp_file
|
||||
|
||||
Type: STRING
|
||||
Default: ""prefix".export/"
|
||||
Description: Output file.
|
||||
|
||||
If it is omitted, a directory ""prefix".export/" is created
|
||||
in outdir and some output files are put there. Anyway all the data
|
||||
are accessible through the ""prefix".export/index.xml" file which
|
||||
contains implicit pointers to all the other files in the
|
||||
export directory. If reading is done by the IOTK library
|
||||
all data appear to be in index.xml even if physically it is not.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: uspp_spsi
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
Description: when using USPP, if set .TRUE. the code writes S | psi >
|
||||
and | psi > vectors separately in the output file.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018
|
||||
Binary file not shown.
Binary file not shown.
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Binary file not shown.
|
|
@ -0,0 +1,639 @@
|
|||
<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>pwcond.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:
|
||||
pwcond.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="#idm4">&INPUTCOND</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm5">outdir</a> | <a href="#idm7">prefixt</a> | <a href="#idm9">prefixl</a> | <a href="#idm11">prefixs</a> | <a href="#idm13">prefixr</a> | <a href="#idm15">tran_prefix</a> | <a href="#idm19">max_seconds</a> | <a href="#idm23">recover</a> | <a href="#idm27">band_file</a> | <a href="#idm29">tran_file</a> | <a href="#idm31">save_file</a> | <a href="#idm33">fil_loc</a> | <a href="#idm35">lwrite_cond</a> | <a href="#idm37">loop_ek</a> | <a href="#idm39">lread_cond</a> | <a href="#idm41">lwrite_loc</a> | <a href="#idm43">lread_loc</a> | <a href="#idm45">ikind</a> | <a href="#idm47">iofspin</a> | <a href="#idm49">tk_plot</a> | <a href="#idm51">llocal</a> | <a href="#idm53">bdl</a> | <a href="#idm55">bds</a> | <a href="#idm57">bdr</a> | <a href="#idm59">nz1</a> | <a href="#idm61">energy0</a> | <a href="#idm63">denergy</a> | <a href="#idm65">nenergy</a> | <a href="#idm67">start_e</a> | <a href="#idm71">last_e</a> | <a href="#idm75">start_k</a> | <a href="#idm79">last_k</a> | <a href="#idm83">ecut2d</a> | <a href="#idm85">ewind</a> | <a href="#idm87">epsproj</a> | <a href="#idm89">orbj_in</a> | <a href="#idm91">orbj_fin</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm93">K_and_Energy_Points</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm96">nkpts</a> | <a href="#idm101">kx</a> | <a href="#idm102">ky</a> | <a href="#idm103">weight</a> | <a href="#idm106">nenergy</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
This program computes the transmittance of a system and/or its
|
||||
complex band structure.
|
||||
It is controlled through the following variables
|
||||
in the namelist inputcond.
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTCOND
|
||||
...
|
||||
/
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm4"></a><a name="INPUTCOND"></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>INPUTCOND</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="idm5"></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; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
temporary directory (as in PWscf)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm7"></a><a name="prefixt"></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; ">prefixt</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
prefix for the file (as in PWscf) containing all the
|
||||
regions (left lead + scatt. reg. + right lead)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm9"></a><a name="prefixl"></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; ">prefixl</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
prefix for the file containing only the left lead
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm11"></a><a name="prefixs"></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; ">prefixs</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
prefix for the file containing the scattering region
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm13"></a><a name="prefixr"></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; ">prefixr</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
prefix for the file containing only the right lead
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="tran_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; ">tran_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; "> none
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#recover">recover</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if tran_prefix is specified the program will save partial results
|
||||
of a transmission calculation (ikind .GE. 1) in a specific
|
||||
directory (outdir/tran_prefix.cond_save)
|
||||
</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="max_seconds"></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; ">max_seconds</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; "> 1.D+7, or 150 days, i.e. no time limit
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#tran_prefix">tran_prefix</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
jobs stops after max_seconds elapsed time (wallclock time).
|
||||
It can be enabled only if tran_prefix is specified.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm23"></a><a name="recover"></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; ">recover</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#tran_prefix">tran_prefix</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
restarts a previously interrupted transmission calculation (only if
|
||||
tran_prefix was specified). It can also be used to gather partial
|
||||
results from a calculation that was split by using start_e,last_e
|
||||
and/or start_k,last_k (see corresponding keywords).
|
||||
</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="band_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; ">band_file</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file on which the complex bands are saved
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm29"></a><a name="tran_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; ">tran_file</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file where the transmission is written
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm31"></a><a name="save_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; ">save_file</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file where the data necessary for PWCOND are written
|
||||
so that no prefix files of PW are longer needed
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm33"></a><a name="fil_loc"></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; ">fil_loc</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
file on/from which the 2D eigenvalue problem data are
|
||||
saved/read
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm35"></a><a name="lwrite_cond"></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; ">lwrite_cond</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. save the data necessary for PWCOND in save_file
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm37"></a><a name="loop_ek"></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; ">loop_ek</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. the energy loop is outside the k-point loop
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm39"></a><a name="lread_cond"></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; ">lread_cond</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. read the data necessary for PWCOND from save_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="lwrite_loc"></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; ">lwrite_loc</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. save 2D eigenvalue problem result in fil_loc
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm43"></a><a name="lread_loc"></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; ">lread_loc</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. read 2D eigenvalue problem result from fil_loc
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm45"></a><a name="ikind"></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; ">ikind</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The kind of conductance calculation:
|
||||
|
||||
ikind=0 - just complex band structure (CBS) calculation
|
||||
|
||||
ikind=1 - conductance calculation with identical
|
||||
left and right leads
|
||||
|
||||
ikind=2 - conductance calculation with different
|
||||
left and right leads
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm47"></a><a name="iofspin"></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; ">iofspin</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
spin index for which the calculations are performed
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm49"></a><a name="tk_plot"></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; ">tk_plot</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm51"></a><a name="llocal"></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; ">llocal</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .t. calculations are done with only local part of PP
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm53"></a><a name="bdl"></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; ">bdl</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 style="margin-bottom: -1em;">
|
||||
right boundary of the left lead (left one is supposed to be at 0)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="bds"></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; ">bds</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 style="margin-bottom: -1em;">
|
||||
right boundary of the scatt. reg. (left one is at 0 if prefixs
|
||||
is used and = bdl if prefixt is used)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm57"></a><a name="bdr"></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; ">bdr</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 style="margin-bottom: -1em;">
|
||||
right boundary of the right lead (left one is at 0 if prefixr
|
||||
is used and = bds if prefixt is used)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm59"></a><a name="nz1"></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; ">nz1</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
the number of subslabs in the slab (to calculate integrals)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm61"></a><a name="energy0"></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; ">energy0</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 style="margin-bottom: -1em;">
|
||||
initial energy
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm63"></a><a name="denergy"></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; ">denergy</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 style="margin-bottom: -1em;">
|
||||
energy step (if denergy=0.0 the energy is read from the list)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm65"></a><a name="nenergy"></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; ">nenergy</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of energies
|
||||
|
||||
WARNING: the energy in input file is given in eV taken from Ef,
|
||||
and denergy should be negative
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm67"></a><a name="start_e"></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; ">start_e</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_e">last_e</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if start_e > 1, the scattering problem is solved only for those
|
||||
energies with index between start_e and last_e in the energy list.
|
||||
|
||||
NOTE: start_e <= last_e and start_e <= nenergy must be satisfied
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm71"></a><a name="last_e"></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; ">last_e</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; "> nenergy
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_e">start_e</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
index of the last energy to be computed. If last_e > nenergy,
|
||||
then last_e will be automatically set to nenergy.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm75"></a><a name="start_k"></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; ">start_k</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_k">last_k</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if start_k > 1, the scattering problem is solved only for those
|
||||
k-points with index between start_k and last_k in the k-point list.
|
||||
In order to recover the full transmission (i.e. integrated over the
|
||||
full Brillouin Zone) at the end, perform the partial runs specifying
|
||||
a value for tran_prefix (the restart directory), then put all the
|
||||
partial transmission files 'transmission_k#_e#' inside a unique
|
||||
restart directory and run pwcond.x with recover=.TRUE. (without
|
||||
specifying any value for start_k and last_k).
|
||||
|
||||
NOTE: start_k <= last_k must be satisfied and start_k must also
|
||||
not be greater than the actual number of k-point in the list
|
||||
(if you compute the grid automatically by specifying the grid
|
||||
size and shifts, you can use kpoints.x to check that number).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm79"></a><a name="last_k"></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; ">last_k</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; "> nenergy
|
||||
</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_k">start_k</a></td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
index of the last k-point to be computed. If last_k is bigger than the
|
||||
actual number of points in the list, then it will be set to that number.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm83"></a><a name="ecut2d"></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; ">ecut2d</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 style="margin-bottom: -1em;">
|
||||
2-D cutoff
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm85"></a><a name="ewind"></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; ">ewind</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 style="margin-bottom: -1em;">
|
||||
the energy window for reduction of 2D plane wave basis set (in XY)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm87"></a><a name="epsproj"></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; ">epsproj</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 style="margin-bottom: -1em;">
|
||||
accuracy of 2D basis set reduction
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm89"></a><a name="orbj_in"></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; ">orbj_in</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 style="margin-bottom: -1em;">
|
||||
the initial orbital for projecting the transmission
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm91"></a><a name="orbj_fin"></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; ">orbj_fin</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 style="margin-bottom: -1em;">
|
||||
the final orbital for projecting the transmission
|
||||
</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>
|
||||
<a name="idm93"></a><a name="K_and_Energy_Points"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||||
Card: <span class="card">K_and_Energy_Points</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: 100%;"><tbody>
|
||||
<tr><td>
|
||||
<h3>Syntax:</h3>
|
||||
<blockquote><div class="syntax">
|
||||
<i><a href="#idm96">nkpts</a></i> <br><a name="idm98"></a><table>
|
||||
<tr>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(1)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(1)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(1)</a></i> </td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(2)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(2)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(2)</a></i> </td>
|
||||
</tr>
|
||||
<tr><td colspan="2"> . . .</td></tr>
|
||||
<tr>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(nkpts)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(nkpts)</a></i> </td>
|
||||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(nkpts)</a></i> </td>
|
||||
</tr>
|
||||
</table>
|
||||
<i><a href="#idm106">nenergy</a></i> <br>
|
||||
</div></blockquote>
|
||||
</td></tr>
|
||||
<tr><td>
|
||||
<h3>Description of items:</h3>
|
||||
<blockquote>
|
||||
<a name="idm96"></a><a name="nkpts"></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; ">nkpts</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of k_\perp points
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||||
<a name="kx"><a name="idm101">kx</a></a>, <a name="ky"><a name="idm102">ky</a></a>, <a name="weight"><a name="idm103">weight</a></a>
|
||||
</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 style="margin-bottom: -1em;">
|
||||
k-point coordinates and weights
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm106"></a><a name="nenergy"></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; ">nenergy</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
number of energy points
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</blockquote>
|
||||
</td></tr>
|
||||
</tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:54 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,387 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pwcond.x / PWscf / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
This program computes the transmittance of a system and/or its
|
||||
complex band structure.
|
||||
It is controlled through the following variables
|
||||
in the namelist inputcond.
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTCOND
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTCOND
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: temporary directory (as in PWscf)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefixt
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for the file (as in PWscf) containing all the
|
||||
regions (left lead + scatt. reg. + right lead)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefixl
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for the file containing only the left lead
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefixs
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for the file containing the scattering region
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefixr
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix for the file containing only the right lead
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: tran_prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: none
|
||||
See: recover
|
||||
Description: if tran_prefix is specified the program will save partial results
|
||||
of a transmission calculation (ikind .GE. 1) in a specific
|
||||
directory (outdir/tran_prefix.cond_save)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: max_seconds
|
||||
|
||||
Type: REAL
|
||||
Default: 1.D+7, or 150 days, i.e. no time limit
|
||||
See: tran_prefix
|
||||
Description: jobs stops after max_seconds elapsed time (wallclock time).
|
||||
It can be enabled only if tran_prefix is specified.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: recover
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .FALSE.
|
||||
See: tran_prefix
|
||||
Description: restarts a previously interrupted transmission calculation (only if
|
||||
tran_prefix was specified). It can also be used to gather partial
|
||||
results from a calculation that was split by using start_e,last_e
|
||||
and/or start_k,last_k (see corresponding keywords).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: band_file
|
||||
|
||||
Type: CHARACTER
|
||||
Description: file on which the complex bands are saved
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: tran_file
|
||||
|
||||
Type: CHARACTER
|
||||
Description: file where the transmission is written
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: save_file
|
||||
|
||||
Type: CHARACTER
|
||||
Description: file where the data necessary for PWCOND are written
|
||||
so that no prefix files of PW are longer needed
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: fil_loc
|
||||
|
||||
Type: CHARACTER
|
||||
Description: file on/from which the 2D eigenvalue problem data are
|
||||
saved/read
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lwrite_cond
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. save the data necessary for PWCOND in save_file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: loop_ek
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. the energy loop is outside the k-point loop
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lread_cond
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. read the data necessary for PWCOND from save_file
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lwrite_loc
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. save 2D eigenvalue problem result in fil_loc
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lread_loc
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. read 2D eigenvalue problem result from fil_loc
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ikind
|
||||
|
||||
Type: INTEGER
|
||||
Description: The kind of conductance calculation:
|
||||
|
||||
ikind=0 - just complex band structure (CBS) calculation
|
||||
|
||||
ikind=1 - conductance calculation with identical
|
||||
left and right leads
|
||||
|
||||
ikind=2 - conductance calculation with different
|
||||
left and right leads
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: iofspin
|
||||
|
||||
Type: INTEGER
|
||||
Description: spin index for which the calculations are performed
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: tk_plot
|
||||
|
||||
Type: INTEGER
|
||||
Description: if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: llocal
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .t. calculations are done with only local part of PP
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: bdl
|
||||
|
||||
Type: REAL
|
||||
Description: right boundary of the left lead (left one is supposed to be at 0)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: bds
|
||||
|
||||
Type: REAL
|
||||
Description: right boundary of the scatt. reg. (left one is at 0 if prefixs
|
||||
is used and = bdl if prefixt is used)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: bdr
|
||||
|
||||
Type: REAL
|
||||
Description: right boundary of the right lead (left one is at 0 if prefixr
|
||||
is used and = bds if prefixt is used)
|
||||
(in units of lattice parameter "alat" defined in the scf run)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nz1
|
||||
|
||||
Type: INTEGER
|
||||
Description: the number of subslabs in the slab (to calculate integrals)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: energy0
|
||||
|
||||
Type: REAL
|
||||
Description: initial energy
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: denergy
|
||||
|
||||
Type: REAL
|
||||
Description: energy step (if denergy=0.0 the energy is read from the list)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nenergy
|
||||
|
||||
Type: INTEGER
|
||||
Description: number of energies
|
||||
|
||||
WARNING: the energy in input file is given in eV taken from Ef,
|
||||
and denergy should be negative
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start_e
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
See: last_e
|
||||
Description: if start_e > 1, the scattering problem is solved only for those
|
||||
energies with index between start_e and last_e in the energy list.
|
||||
|
||||
NOTE: start_e <= last_e and start_e <= nenergy must be satisfied
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: last_e
|
||||
|
||||
Type: INTEGER
|
||||
Default: nenergy
|
||||
See: start_e
|
||||
Description: index of the last energy to be computed. If last_e > nenergy,
|
||||
then last_e will be automatically set to nenergy.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start_k
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
See: last_k
|
||||
Description: if start_k > 1, the scattering problem is solved only for those
|
||||
k-points with index between start_k and last_k in the k-point list.
|
||||
In order to recover the full transmission (i.e. integrated over the
|
||||
full Brillouin Zone) at the end, perform the partial runs specifying
|
||||
a value for tran_prefix (the restart directory), then put all the
|
||||
partial transmission files 'transmission_k#_e#' inside a unique
|
||||
restart directory and run pwcond.x with recover=.TRUE. (without
|
||||
specifying any value for start_k and last_k).
|
||||
|
||||
NOTE: start_k <= last_k must be satisfied and start_k must also
|
||||
not be greater than the actual number of k-point in the list
|
||||
(if you compute the grid automatically by specifying the grid
|
||||
size and shifts, you can use kpoints.x to check that number).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: last_k
|
||||
|
||||
Type: INTEGER
|
||||
Default: nenergy
|
||||
See: start_k
|
||||
Description: index of the last k-point to be computed. If last_k is bigger than the
|
||||
actual number of points in the list, then it will be set to that number.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ecut2d
|
||||
|
||||
Type: REAL
|
||||
Description: 2-D cutoff
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ewind
|
||||
|
||||
Type: REAL
|
||||
Description: the energy window for reduction of 2D plane wave basis set (in XY)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: epsproj
|
||||
|
||||
Type: REAL
|
||||
Description: accuracy of 2D basis set reduction
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: orbj_in
|
||||
|
||||
Type: REAL
|
||||
Description: the initial orbital for projecting the transmission
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: orbj_fin
|
||||
|
||||
Type: REAL
|
||||
Description: the final orbital for projecting the transmission
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
CARD:
|
||||
|
||||
/////////////////////////////////////////
|
||||
// Syntax: //
|
||||
/////////////////////////////////////////
|
||||
|
||||
nkpts
|
||||
kx(1) ky(1) weight(1)
|
||||
kx(2) ky(2) weight(2)
|
||||
. . .
|
||||
kx(nkpts) ky(nkpts) weight(nkpts)
|
||||
nenergy
|
||||
|
||||
/////////////////////////////////////////
|
||||
|
||||
DESCRIPTION OF ITEMS:
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nkpts
|
||||
|
||||
Type: INTEGER
|
||||
Description: Number of k_\perp points
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variables: kx, ky, weight
|
||||
|
||||
Type: REAL
|
||||
Description: k-point coordinates and weights
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: nenergy
|
||||
|
||||
Type: INTEGER
|
||||
Description: number of energy points
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:54 CEST 2018
|
||||
|
|
@ -0,0 +1,701 @@
|
|||
<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>turbo_davidson.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:
|
||||
turbo_davidson.x / turboTDDFPT / 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="#idm4">&lr_input</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm6">prefix</a> | <a href="#idm9">outdir</a> | <a href="#idm12">wfcdir</a> | <a href="#idm15">max_seconds</a> | <a href="#idm18">restart</a> | <a href="#idm21">lr_verbosity</a> | <a href="#idm24">disk_io</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm27">&lr_dav</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm28">num_eign</a> | <a href="#idm31">num_init</a> | <a href="#idm34">if_random_init</a> | <a href="#idm37">num_basis_max</a> | <a href="#idm40">residue_conv_thr</a> | <a href="#idm43">precondition</a> | <a href="#idm46">single_pole</a> | <a href="#idm49">if_dft_spectrum</a> | <a href="#idm52">reference</a> | <a href="#idm55">broadening</a> | <a href="#idm58">start</a> | <a href="#idm61">finish</a> | <a href="#idm64">step</a> | <a href="#idm67">p_nbnd_occ</a> | <a href="#idm70">p_nbnd_virt</a> | <a href="#idm73">poor_of_ram</a> | <a href="#idm76">poor_of_ram2</a> | <a href="#idm79">max_iter</a> | <a href="#idm82">no_hxc</a> | <a href="#idm85">ecutfock</a> | <a href="#idm88">pseudo_hermitian</a> | <a href="#idm91">ltammd</a> | <a href="#idm94">lplot_drho</a> | <a href="#idm97">d0psi_rs</a> | <a href="#idm100">lshift_d0psi</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_dav
|
||||
...
|
||||
/
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm4"></a><a name="lr_input"></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>lr_input</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>
|
||||
<p><b> This namelist is always needed !
|
||||
</b></p>
|
||||
<a name="idm6"></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; ">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 style="margin-bottom: -1em;">
|
||||
Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm9"></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; ">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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></a><a name="wfcdir"></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; ">wfcdir</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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="max_seconds"></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; ">max_seconds</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; "> 1.D+7, or 150 days, i.e. no time limit
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
jobs stops after "max_seconds" CPU time. Use this option
|
||||
in conjunction with option "restart" if you need to
|
||||
split a job too long to complete into shorter jobs that
|
||||
fit into your batch queues.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="restart"></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; ">restart</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;">
|
||||
When set to .true., turbo_davidson.x will attempt to restart
|
||||
from a previous interrupted calculation if "max_seconds"
|
||||
was specified.
|
||||
Beware, if set to .false. turbo_davidson.x will OVERWRITE any
|
||||
previous runs.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="lr_verbosity"></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; ">lr_verbosity</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="disk_io"></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; ">disk_io</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; "> 'default'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
</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>
|
||||
<a name="idm27"></a><a name="lr_dav"></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>lr_dav</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="idm28"></a><a name="num_eign"></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; ">num_eign</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of eigenstates to be calculated.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm31"></a><a name="num_init"></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; ">num_init</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;">
|
||||
Number of trial vectors. Usually it is twice as large as
|
||||
the number of eigenstates to be calculated (see "num_eign").
|
||||
</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="if_random_init"></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; ">if_random_init</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;">
|
||||
When set to .true. trial vectors are chosen randomly, otherwise
|
||||
they are guessed from the ground-state calculation.
|
||||
If p_nbnd_occ * p_nbnd_virt < num_init, this term is forced to
|
||||
be .true. The usage of random trial vectors should cause only
|
||||
a slower convergence, and do not affect the final results.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm37"></a><a name="num_basis_max"></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; ">num_basis_max</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; "> 20
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Maximum number of basis vectors allowed in the subspace.
|
||||
When this number is reached, a discharging routine is called.
|
||||
The memory requirement of the Davidson algorithm is mainly
|
||||
determined by this variable (an estimation of the memory
|
||||
is reported at the beginning of the run).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm40"></a><a name="residue_conv_thr"></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; ">residue_conv_thr</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; "> 1.0E-4
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Threshold for the convergence. When the square of the
|
||||
residue is smaller than this value, the convergence
|
||||
is achieved.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm43"></a><a name="precondition"></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; ">precondition</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If set to .true. a precondition is used. At this moment,
|
||||
one sees no reason why not to use the precondition.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm46"></a><a name="single_pole"></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; ">single_pole</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;">
|
||||
A slightly better way to set the initial trial vectors,
|
||||
but the improvement is really small. Currently this flag
|
||||
can be used only with LDA/PBE + NC PPs. So do not use
|
||||
it unless it is really necessary.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm49"></a><a name="if_dft_spectrum"></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; ">if_dft_spectrum</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;">
|
||||
When set to .true. the independent particle approximation
|
||||
is used, i.e. the Hartree and exchange-correlation response
|
||||
contributions are neglected.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm52"></a><a name="reference"></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; ">reference</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; "> 0.0d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Reference energy in units of Ry. This variable is used
|
||||
to constrain the Davidson algorithm to converge the eigenstates
|
||||
having the energy closest to the reference energy. In this way
|
||||
one can calculate less eigenstates at once, and to perform multiple
|
||||
calculations with different reference energies (the post-processing
|
||||
code tddfpt_calculate_spectrum.x can be used for this purpose).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="broadening"></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; ">broadening</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; "> 0.005d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Lorentzian broadening (Ry) to broaden the absorption spectrum.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm58"></a><a name="start"></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; ">start</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; "> 0.0d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The lower limit of the energy (Ry) scale for the spectrum calculation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm61"></a><a name="finish"></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; ">finish</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; "> 1.0d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The upper limit of the energy (Ry) scale for the spectrum calculation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm64"></a><a name="step"></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; ">step</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; "> 0.001d0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Energy step (Ry) for the spectrum calculation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm67"></a><a name="p_nbnd_occ"></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; ">p_nbnd_occ</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; "> 10
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of occupied states selected from the total number
|
||||
of occupied states computed by PWscf. This variable is
|
||||
useful if there are too many occupied states but your
|
||||
are interested in only some of them.
|
||||
In priciple this variable and "p_nbnd_virt" affect only
|
||||
the interpretation of the eigenstates, but do not effect
|
||||
their energy and the final absorption spectrum.
|
||||
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
|
||||
is lager than the number of initial vectors ("num_init"),
|
||||
so you will not end up using random trial vectors which would
|
||||
slow down the convergence.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm70"></a><a name="p_nbnd_virt"></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; ">p_nbnd_virt</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; "> 10
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of empty states selected from the total number
|
||||
of empty states computed by PWscf. This variable is
|
||||
useful if there are too many empty states but your
|
||||
are interested in only some of them.
|
||||
In priciple this variable and "p_nbnd_occ" affect only
|
||||
the interpretation of the eigenstates, but do not effect
|
||||
their energy and the final absorption spectrum.
|
||||
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
|
||||
is lager than the number of initial vectors ("num_init"),
|
||||
so you will not end up using random trial vectors which would
|
||||
slow down the convergence.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm73"></a><a name="poor_of_ram"></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; ">poor_of_ram</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;">
|
||||
Use this variable if you do not have enough RAM (only USPP),
|
||||
i.e. set it to .true. When this variable is set to .false.,
|
||||
you double the memory used for the USPP calculation, but you
|
||||
increase a speed of the calculation by getting rid of
|
||||
applying many times of s_psi and cal_bec in the
|
||||
calculation, which takes a lot of time (sometimes more than
|
||||
a half of the whole calculation) when the size of the
|
||||
subspace is more than 100.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm76"></a><a name="poor_of_ram2"></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; ">poor_of_ram2</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;">
|
||||
Use this variable if you do not have enough RAM (NCPP and USPP),
|
||||
i.e. set it to .true. When this variable is set to .false.,
|
||||
you double the memory used for the calculation, but you
|
||||
increase a speed of the calculation by storing D_ and C_
|
||||
basis: the calculation will be speeded up a lot when
|
||||
one is calculating many transitions at the same time.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm79"></a><a name="max_iter"></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; ">max_iter</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; "> 100
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Maximum number of Davidson iterations allowed. When the
|
||||
number of iterations arrives this number, the calculation
|
||||
will stop even if the convergence has not been achieved.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm82"></a><a name="no_hxc"></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; ">no_hxc</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;">
|
||||
When set to .true. the change in the internal field
|
||||
(Hartree and exchange-correlation) is ignored in the
|
||||
calculation, resulting in the independent electron
|
||||
approximation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm85"></a><a name="ecutfock"></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; ">ecutfock</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; "> ecutrho
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||||
EXX type calculations. By default this is the same as ecutrho
|
||||
but in some EXX calculations significant speed-up can be found
|
||||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||||
Currently only implemented for the optimized gamma point only
|
||||
calculations.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm88"></a><a name="pseudo_hermitian"></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; ">pseudo_hermitian</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm91"></a><a name="ltammd"></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; ">ltammd</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;">
|
||||
When set to .true. the Tamm-Dancoff approximation is used
|
||||
in constructing the Liouvillian.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm94"></a><a name="lplot_drho"></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; ">lplot_drho</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;">
|
||||
When set to .true. the turbo_davidson.x code will write
|
||||
files for each eigenstate "drho-of-eign-$i" which are
|
||||
needed to plot the response charge-density at each resonance.
|
||||
This implies a calculation using the pp.x post-processing
|
||||
program with the corresponding input file which must be
|
||||
prepared. See example "H2O-PLOTRHO".
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm97"></a><a name="d0psi_rs"></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; ">d0psi_rs</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;">
|
||||
When set to .true. the dipole is computed in the
|
||||
real space. When set to .false. the dipole is
|
||||
computed in the reciprocal space by computing [H,r].
|
||||
Note, currently the commutator does not contain
|
||||
a contribution for hybrids [V_EXX,r]. See also
|
||||
the variable lshift_d0psi.
|
||||
Important: Treatment of the dipole in the real space
|
||||
is allowed only if the system is finite.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm100"></a><a name="lshift_d0psi"></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; ">lshift_d0psi</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This variable is used only when d0psi_rs=.true.
|
||||
a) If a molecule is placed in the corner of the
|
||||
supercell, there is a discontinuity problem for the
|
||||
position operator r, which is not periodic. By setting
|
||||
lshift_d0psi=.true. the discontinuity problem is
|
||||
solved by shifting the position operator r such that
|
||||
it is continuous and well defined.
|
||||
b) If a molecule is placed in the center of the supercell,
|
||||
there is no discontinuity problem for the position operator r,
|
||||
and thus you can set lshift_d0psi=.false. But if you still
|
||||
set it to .true., this will not harm, because the position
|
||||
operator will basically remain as it is, since it is always
|
||||
centered wrt the center of the molecule.
|
||||
</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 17:11:55 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,410 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: turbo_davidson.x / turboTDDFPT / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_dav
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_input
|
||||
|
||||
THIS NAMELIST IS ALWAYS NEEDED !
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfcdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: max_seconds
|
||||
|
||||
Type: REAL
|
||||
Default: 1.D+7, or 150 days, i.e. no time limit
|
||||
Description: jobs stops after "max_seconds" CPU time. Use this option
|
||||
in conjunction with option "restart" if you need to
|
||||
split a job too long to complete into shorter jobs that
|
||||
fit into your batch queues.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true., turbo_davidson.x will attempt to restart
|
||||
from a previous interrupted calculation if "max_seconds"
|
||||
was specified.
|
||||
Beware, if set to .false. turbo_davidson.x will OVERWRITE any
|
||||
previous runs.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lr_verbosity
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: disk_io
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'default'
|
||||
Description: Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_dav
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: num_eign
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: Number of eigenstates to be calculated.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: num_init
|
||||
|
||||
Type: INTEGER
|
||||
Default: 2
|
||||
Description: Number of trial vectors. Usually it is twice as large as
|
||||
the number of eigenstates to be calculated (see "num_eign").
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: if_random_init
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. trial vectors are chosen randomly, otherwise
|
||||
they are guessed from the ground-state calculation.
|
||||
If p_nbnd_occ * p_nbnd_virt < num_init, this term is forced to
|
||||
be .true. The usage of random trial vectors should cause only
|
||||
a slower convergence, and do not affect the final results.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: num_basis_max
|
||||
|
||||
Type: INTEGER
|
||||
Default: 20
|
||||
Description: Maximum number of basis vectors allowed in the subspace.
|
||||
When this number is reached, a discharging routine is called.
|
||||
The memory requirement of the Davidson algorithm is mainly
|
||||
determined by this variable (an estimation of the memory
|
||||
is reported at the beginning of the run).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: residue_conv_thr
|
||||
|
||||
Type: REAL
|
||||
Default: 1.0E-4
|
||||
Description: Threshold for the convergence. When the square of the
|
||||
residue is smaller than this value, the convergence
|
||||
is achieved.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: precondition
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: If set to .true. a precondition is used. At this moment,
|
||||
one sees no reason why not to use the precondition.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: single_pole
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: A slightly better way to set the initial trial vectors,
|
||||
but the improvement is really small. Currently this flag
|
||||
can be used only with LDA/PBE + NC PPs. So do not use
|
||||
it unless it is really necessary.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: if_dft_spectrum
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the independent particle approximation
|
||||
is used, i.e. the Hartree and exchange-correlation response
|
||||
contributions are neglected.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: reference
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0d0
|
||||
Description: Reference energy in units of Ry. This variable is used
|
||||
to constrain the Davidson algorithm to converge the eigenstates
|
||||
having the energy closest to the reference energy. In this way
|
||||
one can calculate less eigenstates at once, and to perform multiple
|
||||
calculations with different reference energies (the post-processing
|
||||
code tddfpt_calculate_spectrum.x can be used for this purpose).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: broadening
|
||||
|
||||
Type: REAL
|
||||
Default: 0.005d0
|
||||
Description: Lorentzian broadening (Ry) to broaden the absorption spectrum.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0d0
|
||||
Description: The lower limit of the energy (Ry) scale for the spectrum calculation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: finish
|
||||
|
||||
Type: REAL
|
||||
Default: 1.0d0
|
||||
Description: The upper limit of the energy (Ry) scale for the spectrum calculation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: step
|
||||
|
||||
Type: REAL
|
||||
Default: 0.001d0
|
||||
Description: Energy step (Ry) for the spectrum calculation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: p_nbnd_occ
|
||||
|
||||
Type: INTEGER
|
||||
Default: 10
|
||||
Description: Number of occupied states selected from the total number
|
||||
of occupied states computed by PWscf. This variable is
|
||||
useful if there are too many occupied states but your
|
||||
are interested in only some of them.
|
||||
In priciple this variable and "p_nbnd_virt" affect only
|
||||
the interpretation of the eigenstates, but do not effect
|
||||
their energy and the final absorption spectrum.
|
||||
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
|
||||
is lager than the number of initial vectors ("num_init"),
|
||||
so you will not end up using random trial vectors which would
|
||||
slow down the convergence.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: p_nbnd_virt
|
||||
|
||||
Type: INTEGER
|
||||
Default: 10
|
||||
Description: Number of empty states selected from the total number
|
||||
of empty states computed by PWscf. This variable is
|
||||
useful if there are too many empty states but your
|
||||
are interested in only some of them.
|
||||
In priciple this variable and "p_nbnd_occ" affect only
|
||||
the interpretation of the eigenstates, but do not effect
|
||||
their energy and the final absorption spectrum.
|
||||
Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
|
||||
is lager than the number of initial vectors ("num_init"),
|
||||
so you will not end up using random trial vectors which would
|
||||
slow down the convergence.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: poor_of_ram
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Use this variable if you do not have enough RAM (only USPP),
|
||||
i.e. set it to .true. When this variable is set to .false.,
|
||||
you double the memory used for the USPP calculation, but you
|
||||
increase a speed of the calculation by getting rid of
|
||||
applying many times of s_psi and cal_bec in the
|
||||
calculation, which takes a lot of time (sometimes more than
|
||||
a half of the whole calculation) when the size of the
|
||||
subspace is more than 100.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: poor_of_ram2
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Use this variable if you do not have enough RAM (NCPP and USPP),
|
||||
i.e. set it to .true. When this variable is set to .false.,
|
||||
you double the memory used for the calculation, but you
|
||||
increase a speed of the calculation by storing D_ and C_
|
||||
basis: the calculation will be speeded up a lot when
|
||||
one is calculating many transitions at the same time.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: max_iter
|
||||
|
||||
Type: INTEGER
|
||||
Default: 100
|
||||
Description: Maximum number of Davidson iterations allowed. When the
|
||||
number of iterations arrives this number, the calculation
|
||||
will stop even if the convergence has not been achieved.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: no_hxc
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the change in the internal field
|
||||
(Hartree and exchange-correlation) is ignored in the
|
||||
calculation, resulting in the independent electron
|
||||
approximation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ecutfock
|
||||
|
||||
Type: REAL
|
||||
Default: ecutrho
|
||||
Description: Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||||
EXX type calculations. By default this is the same as ecutrho
|
||||
but in some EXX calculations significant speed-up can be found
|
||||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||||
Currently only implemented for the optimized gamma point only
|
||||
calculations.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pseudo_hermitian
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ltammd
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the Tamm-Dancoff approximation is used
|
||||
in constructing the Liouvillian.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lplot_drho
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the turbo_davidson.x code will write
|
||||
files for each eigenstate "drho-of-eign-$i" which are
|
||||
needed to plot the response charge-density at each resonance.
|
||||
This implies a calculation using the pp.x post-processing
|
||||
program with the corresponding input file which must be
|
||||
prepared. See example "H2O-PLOTRHO".
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: d0psi_rs
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the dipole is computed in the
|
||||
real space. When set to .false. the dipole is
|
||||
computed in the reciprocal space by computing [H,r].
|
||||
Note, currently the commutator does not contain
|
||||
a contribution for hybrids [V_EXX,r]. See also
|
||||
the variable lshift_d0psi.
|
||||
Important: Treatment of the dipole in the real space
|
||||
is allowed only if the system is finite.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lshift_d0psi
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: This variable is used only when d0psi_rs=.true.
|
||||
a) If a molecule is placed in the corner of the
|
||||
supercell, there is a discontinuity problem for the
|
||||
position operator r, which is not periodic. By setting
|
||||
lshift_d0psi=.true. the discontinuity problem is
|
||||
solved by shifting the position operator r such that
|
||||
it is continuous and well defined.
|
||||
b) If a molecule is placed in the center of the supercell,
|
||||
there is no discontinuity problem for the position operator r,
|
||||
and thus you can set lshift_d0psi=.false. But if you still
|
||||
set it to .true., this will not harm, because the position
|
||||
operator will basically remain as it is, since it is always
|
||||
centered wrt the center of the molecule.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:55 CEST 2018
|
||||
|
|
@ -0,0 +1,289 @@
|
|||
<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>turbo_eels.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:
|
||||
turbo_eels.x / turboEELS / 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="#idm4">&lr_input</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm6">prefix</a> | <a href="#idm9">outdir</a> | <a href="#idm12">restart</a> | <a href="#idm15">restart_step</a> | <a href="#idm18">lr_verbosity</a> | <a href="#idm21">disk_io</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm24">&lr_control</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm25">itermax</a> | <a href="#idm28">pseudo_hermitian</a> | <a href="#idm31">approximation</a> | <a href="#idm34">qi</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_control
|
||||
...
|
||||
/
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm4"></a><a name="lr_input"></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>lr_input</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>
|
||||
<p><b> This namelist is always needed !
|
||||
</b></p>
|
||||
<a name="idm6"></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; ">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 style="margin-bottom: -1em;">
|
||||
Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run must have this
|
||||
same prefix.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm9"></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; ">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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></a><a name="restart"></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; ">restart</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;">
|
||||
When set to .true., turbo_eels.x will attempt to restart
|
||||
from a previous interrupted calculation. (see restart_step
|
||||
variable).
|
||||
Beware, if set to .false. turbo_eels.x will OVERWRITE any
|
||||
previous runs.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="restart_step"></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; ">restart_step</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; "> itermax
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The code writes restart files every restart_step iterations.
|
||||
Restart files are automatically written at the end of
|
||||
itermax Lanczos steps.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="lr_verbosity"></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; ">lr_verbosity</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="disk_io"></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; ">disk_io</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; "> 'default'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
</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>
|
||||
<a name="idm24"></a><a name="lr_control"></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>lr_control</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="idm25"></a><a name="itermax"></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; ">itermax</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; "> 500
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of Lanczos iterations to be performed.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm28"></a><a name="pseudo_hermitian"></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; ">pseudo_hermitian</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm31"></a><a name="approximation"></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; ">approximation</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; "> 'TDDFT'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
A string describing a level of theory:
|
||||
'TDDFT' - Time-Dependent Local Density Approximation or
|
||||
Time-Dependent Generalized Gradient Approximation
|
||||
(depending on the XC functional),
|
||||
'IPA' - Independent Particle Approximation,
|
||||
'RPA_with_CLFE' - Random Phase Approximation with
|
||||
Crystal Local Field Effects.
|
||||
</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="qi"></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; ">qi</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; "> 1.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The values of the transferred momentum
|
||||
in Cartesian coordinates (i=1,2,3)
|
||||
in units of 2pi/a0 (a0 = lattice parameter).
|
||||
It must be specified as q1, q2, q3.
|
||||
</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 17:11:55 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,152 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: turbo_eels.x / turboEELS / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_control
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_input
|
||||
|
||||
THIS NAMELIST IS ALWAYS NEEDED !
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run must have this
|
||||
same prefix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true., turbo_eels.x will attempt to restart
|
||||
from a previous interrupted calculation. (see restart_step
|
||||
variable).
|
||||
Beware, if set to .false. turbo_eels.x will OVERWRITE any
|
||||
previous runs.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart_step
|
||||
|
||||
Type: INTEGER
|
||||
Default: itermax
|
||||
Description: The code writes restart files every restart_step iterations.
|
||||
Restart files are automatically written at the end of
|
||||
itermax Lanczos steps.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lr_verbosity
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: disk_io
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'default'
|
||||
Description: Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_control
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: itermax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 500
|
||||
Description: Number of Lanczos iterations to be performed.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pseudo_hermitian
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: approximation
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'TDDFT'
|
||||
Description: A string describing a level of theory:
|
||||
'TDDFT' - Time-Dependent Local Density Approximation or
|
||||
Time-Dependent Generalized Gradient Approximation
|
||||
(depending on the XC functional),
|
||||
'IPA' - Independent Particle Approximation,
|
||||
'RPA_with_CLFE' - Random Phase Approximation with
|
||||
Crystal Local Field Effects.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: qi
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1.0
|
||||
Description: The values of the transferred momentum
|
||||
in Cartesian coordinates (i=1,2,3)
|
||||
in units of 2pi/a0 (a0 = lattice parameter).
|
||||
It must be specified as q1, q2, q3.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:55 CEST 2018
|
||||
|
|
@ -0,0 +1,556 @@
|
|||
<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>turbo_lanczos.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:
|
||||
turbo_lanczos.x / turboTDDFPT / 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="#idm4">&lr_input</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm6">title</a> | <a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">wfcdir</a> | <a href="#idm18">restart</a> | <a href="#idm21">restart_step</a> | <a href="#idm24">lr_verbosity</a> | <a href="#idm27">disk_io</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm30">&lr_control</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm31">itermax</a> | <a href="#idm34">ipol</a> | <a href="#idm37">n_ipol</a> | <a href="#idm40">ltammd</a> | <a href="#idm43">no_hxc</a> | <a href="#idm46">lrpa</a> | <a href="#idm49">ecutfock</a> | <a href="#idm52">charge_response</a> | <a href="#idm55">pseudo_hermitian</a> | <a href="#idm58">d0psi_rs</a> | <a href="#idm61">lshift_d0psi</a>
|
||||
</blockquote>
|
||||
<p><a href="#idm64">&lr_post</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm65">omeg</a> | <a href="#idm68">epsil</a> | <a href="#idm71">beta_gamma_z_prefix</a> | <a href="#idm74">w_T_npol</a> | <a href="#idm77">plot_type</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_control
|
||||
...
|
||||
/
|
||||
|
||||
[ &lr_post
|
||||
...
|
||||
/ ]
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm4"></a><a name="lr_input"></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>lr_input</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>
|
||||
<p><b> This namelist is always needed !
|
||||
</b></p>
|
||||
<a name="idm6"></a><a name="title"></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; ">title</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>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 style="margin-bottom: -1em;"> A string describing the job.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm9"></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; ">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 style="margin-bottom: -1em;">
|
||||
Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></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; ">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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="wfcdir"></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; ">wfcdir</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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="restart"></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; ">restart</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;">
|
||||
When set to .true., turbo_lanczos.x will attempt to restart
|
||||
from a previous interrupted calculation. (see restart_step
|
||||
variable).
|
||||
|
||||
Beware, if set to .false. turbo_lanczos.x will OVERWRITE any
|
||||
previous runs.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="restart_step"></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; ">restart_step</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; "> itermax
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The code writes restart files every restart_step iterations.
|
||||
Restart files are automatically written at the end of
|
||||
itermax Lanczos steps.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="lr_verbosity"></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; ">lr_verbosity</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
</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="disk_io"></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; ">disk_io</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; "> 'default'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
</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>
|
||||
<a name="idm30"></a><a name="lr_control"></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>lr_control</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="idm31"></a><a name="itermax"></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; ">itermax</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; "> 500
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of Lanczos iterations to be performed.
|
||||
</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="ipol"></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; ">ipol</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
An integer variable that determines which element of the
|
||||
dynamical polarizability will be computed:
|
||||
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
|
||||
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
|
||||
are sequentially performed and the full polarizability
|
||||
tensor and the absorption coefficient are computed.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm37"></a><a name="n_ipol"></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; ">n_ipol</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; ">
|
||||
1 if ipol < 4;
|
||||
3 if ipol=4
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Determines the number of zeta coefficients to be calculated
|
||||
for a given polarization direction.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm40"></a><a name="ltammd"></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; ">ltammd</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;">
|
||||
When set to .true. the Tamm-Dancoff approximation is used
|
||||
in constructing the Liouvillian.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm43"></a><a name="no_hxc"></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; ">no_hxc</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;">
|
||||
When set to .true. the change in the internal field
|
||||
(Hartree and exchange-correlation) is ignored in the
|
||||
calculation, resulting in the independent electron
|
||||
approximation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm46"></a><a name="lrpa"></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; ">lrpa</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;">
|
||||
When set to .true. the Random Phase Approximation
|
||||
is used (no exchange and correlation).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm49"></a><a name="ecutfock"></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; ">ecutfock</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; "> ecutrho
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||||
EXX type calculations. By default this is the same as ecutrho
|
||||
but in some EXX calculations significant speed-up can be found
|
||||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||||
Currently only implemented for the optimized gamma point only
|
||||
calculations.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm52"></a><a name="charge_response"></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; ">charge_response</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;">
|
||||
When set to 1, the code computes the response of the charge
|
||||
density and writes it into a file format determined by the
|
||||
variable plot type. Setting charge response to 1 makes the
|
||||
presence of the card lr post mandatory.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="pseudo_hermitian"></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; ">pseudo_hermitian</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm58"></a><a name="d0psi_rs"></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; ">d0psi_rs</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;">
|
||||
When set to .true. the dipole is computed in the
|
||||
real space. When set to .false. the dipole is
|
||||
computed in the reciprocal space by computing [H,r].
|
||||
Note, currently the commutator does not contain
|
||||
a contribution for hybrids [V_EXX,r]. See also
|
||||
the variable lshift_d0psi.
|
||||
Important: Treatment of the dipole in the real space
|
||||
is allowed only if the system is finite.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm61"></a><a name="lshift_d0psi"></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; ">lshift_d0psi</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; "> .true.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This variable is used only when d0psi_rs=.true.
|
||||
a) If a molecule is placed in the corner of the
|
||||
supercell, there is a discontinuity problem for the
|
||||
position operator r, which is not periodic. By setting
|
||||
lshift_d0psi=.true. the discontinuity problem is
|
||||
solved by shifting the position operator r such that
|
||||
it is continuous and well defined.
|
||||
b) If a molecule is placed in the center of the supercell,
|
||||
there is no discontinuity problem for the position operator r,
|
||||
and thus you can set lshift_d0psi=.false. But if you still
|
||||
set it to .true., this will not harm, because the position
|
||||
operator will basically remain as it is, since it is always
|
||||
centered wrt the center of the molecule.
|
||||
</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>
|
||||
<a name="idm64"></a><a name="lr_post"></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>lr_post</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="idm65"></a><a name="omeg"></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; ">omeg</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The response of the charge density is calculated for this
|
||||
transition energy (in Rydberg units)
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm68"></a><a name="epsil"></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; ">epsil</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The broadening/damping term (in Rydberg units).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm71"></a><a name="beta_gamma_z_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; ">beta_gamma_z_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 style="margin-bottom: -1em;">
|
||||
The prefix of the file where the beta gamma zeta coefficients
|
||||
from the first calculation can be set manually using this
|
||||
parameter. The file outdir/beta gamma z prefix.beta gamma z.x
|
||||
(where x=1-3) must exist.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm74"></a><a name="w_T_npol"></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; ">w_T_npol</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of polarization directions considered in the previous
|
||||
calculation. It must be set to 3 if in the previous calculation
|
||||
ipol=4, it must be set to 1 otherwise.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm77"></a><a name="plot_type"></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; ">plot_type</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
An integer variable that determines the format of the file
|
||||
containing the charge density response. 1: A file containing
|
||||
the x y z grid coordinates and the corre- sponding value of
|
||||
the density is produced 2: The density response is written
|
||||
in Xcrysden format 3: The density response is written in
|
||||
the gaussian cube format.
|
||||
</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 17:11:54 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,317 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: turbo_lanczos.x / turboTDDFPT / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
&lr_control
|
||||
...
|
||||
/
|
||||
|
||||
[ &lr_post
|
||||
...
|
||||
/ ]
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_input
|
||||
|
||||
THIS NAMELIST IS ALWAYS NEEDED !
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: title
|
||||
|
||||
Type: CHARACTER
|
||||
Description: A string describing the job.
|
||||
Status: OPTIONAL
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wfcdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true., turbo_lanczos.x will attempt to restart
|
||||
from a previous interrupted calculation. (see restart_step
|
||||
variable).
|
||||
|
||||
Beware, if set to .false. turbo_lanczos.x will OVERWRITE any
|
||||
previous runs.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: restart_step
|
||||
|
||||
Type: INTEGER
|
||||
Default: itermax
|
||||
Description: The code writes restart files every restart_step iterations.
|
||||
Restart files are automatically written at the end of
|
||||
itermax Lanczos steps.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lr_verbosity
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: disk_io
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'default'
|
||||
Description: Fine control of disk usage. Currently only 'reduced' is
|
||||
supported where no restart files are written, apart from
|
||||
the 'default' mode.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_control
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: itermax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 500
|
||||
Description: Number of Lanczos iterations to be performed.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ipol
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: An integer variable that determines which element of the
|
||||
dynamical polarizability will be computed:
|
||||
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
|
||||
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
|
||||
are sequentially performed and the full polarizability
|
||||
tensor and the absorption coefficient are computed.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: n_ipol
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1 if ipol < 4;
|
||||
3 if ipol=4
|
||||
Description: Determines the number of zeta coefficients to be calculated
|
||||
for a given polarization direction.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ltammd
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the Tamm-Dancoff approximation is used
|
||||
in constructing the Liouvillian.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: no_hxc
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the change in the internal field
|
||||
(Hartree and exchange-correlation) is ignored in the
|
||||
calculation, resulting in the independent electron
|
||||
approximation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lrpa
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the Random Phase Approximation
|
||||
is used (no exchange and correlation).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ecutfock
|
||||
|
||||
Type: REAL
|
||||
Default: ecutrho
|
||||
Description: Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||||
EXX type calculations. By default this is the same as ecutrho
|
||||
but in some EXX calculations significant speed-up can be found
|
||||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||||
Currently only implemented for the optimized gamma point only
|
||||
calculations.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: charge_response
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: When set to 1, the code computes the response of the charge
|
||||
density and writes it into a file format determined by the
|
||||
variable plot type. Setting charge response to 1 makes the
|
||||
presence of the card lr post mandatory.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pseudo_hermitian
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: When set to .true. the pseudo-Hermitian Lanczos
|
||||
algorithm is used. When set to .false. the
|
||||
non-Hermitian Lanczos biorthogonalization algorithm
|
||||
is used (which is two times slower).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: d0psi_rs
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: When set to .true. the dipole is computed in the
|
||||
real space. When set to .false. the dipole is
|
||||
computed in the reciprocal space by computing [H,r].
|
||||
Note, currently the commutator does not contain
|
||||
a contribution for hybrids [V_EXX,r]. See also
|
||||
the variable lshift_d0psi.
|
||||
Important: Treatment of the dipole in the real space
|
||||
is allowed only if the system is finite.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: lshift_d0psi
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .true.
|
||||
Description: This variable is used only when d0psi_rs=.true.
|
||||
a) If a molecule is placed in the corner of the
|
||||
supercell, there is a discontinuity problem for the
|
||||
position operator r, which is not periodic. By setting
|
||||
lshift_d0psi=.true. the discontinuity problem is
|
||||
solved by shifting the position operator r such that
|
||||
it is continuous and well defined.
|
||||
b) If a molecule is placed in the center of the supercell,
|
||||
there is no discontinuity problem for the position operator r,
|
||||
and thus you can set lshift_d0psi=.false. But if you still
|
||||
set it to .true., this will not harm, because the position
|
||||
operator will basically remain as it is, since it is always
|
||||
centered wrt the center of the molecule.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_post
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: omeg
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: The response of the charge density is calculated for this
|
||||
transition energy (in Rydberg units)
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: epsil
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: The broadening/damping term (in Rydberg units).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: beta_gamma_z_prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: The prefix of the file where the beta gamma zeta coefficients
|
||||
from the first calculation can be set manually using this
|
||||
parameter. The file outdir/beta gamma z prefix.beta gamma z.x
|
||||
(where x=1-3) must exist.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: w_T_npol
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: Number of polarization directions considered in the previous
|
||||
calculation. It must be set to 3 if in the previous calculation
|
||||
ipol=4, it must be set to 1 otherwise.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: plot_type
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: An integer variable that determines the format of the file
|
||||
containing the charge density response. 1: A file containing
|
||||
the x y z grid coordinates and the corre- sponding value of
|
||||
the density is produced 2: The density response is written
|
||||
in Xcrysden format 3: The density response is written in
|
||||
the gaussian cube format.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:54 CEST 2018
|
||||
|
|
@ -0,0 +1,351 @@
|
|||
<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>turbo_spectrum.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:
|
||||
turbo_spectrum.x / turboTDDFPT / 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="#idm4">&lr_input</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm6">prefix</a> | <a href="#idm9">outdir</a> | <a href="#idm12">verbosity</a> | <a href="#idm15">itermax0</a> | <a href="#idm18">itermax</a> | <a href="#idm21">extrapolation</a> | <a href="#idm24">epsil</a> | <a href="#idm27">units</a> | <a href="#idm30">start</a> | <a href="#idm33">end</a> | <a href="#idm36">increment</a> | <a href="#idm39">ipol</a> | <a href="#idm42">eels</a> | <a href="#idm45">td</a> | <a href="#idm48">eign_file</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm4"></a><a name="lr_input"></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>lr_input</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>
|
||||
<p><b> This namelist is always needed !
|
||||
</b></p>
|
||||
<a name="idm6"></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; ">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 style="margin-bottom: -1em;">
|
||||
Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm9"></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; ">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; "> './'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm12"></a><a name="verbosity"></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; ">verbosity</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="itermax0"></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; ">itermax0</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; "> 500
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Number of Lanczos coefficients to be read from the file.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="itermax"></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; ">itermax</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; "> 500
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The total number of Lanczos coefficients that will be
|
||||
considered in the calculation of the polarizability/absorption
|
||||
coefficient. If itermax > itermax0, the Lanczos coefficients
|
||||
in between itermax0+1 and itermax will be extrapolated.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="extrapolation"></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; ">extrapolation</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; "> 'no'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
|
||||
'constant'=constant extrapolation and 'no'=no extrapolation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="epsil"></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; ">epsil</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; "> 0.02
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The broadening/damping term (in Rydberg units).
|
||||
</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="units"></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; ">units</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;">
|
||||
The unit system used for the output and the start, end and increment
|
||||
input parameters.
|
||||
|
||||
0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
|
||||
</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="start"></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; ">start</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; "> 0.0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The polarizability and the absorption coefficient are computed
|
||||
starting from this value. In units set by the units variable.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm33"></a><a name="end"></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; ">end</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; "> 2.5
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The polarizability and the absorption coefficient are computed
|
||||
up to this value. In units set by the units variable.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm36"></a><a name="increment"></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; ">increment</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; "> 0.001
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Incremental step used to define the mesh between start and end.
|
||||
In units set by the units variable.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm39"></a><a name="ipol"></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; ">ipol</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; "> 1
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
An integer variable that determines which element of the
|
||||
dynamical polarizability will be computed:
|
||||
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
|
||||
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
|
||||
are sequentially performed and the full polarizability
|
||||
tensor and the absorption coefficient are computed.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm42"></a><a name="eels"></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; ">eels</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;">
|
||||
Must be set to .true. for EELS. EELS-specific operations
|
||||
will be performed.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm45"></a><a name="td"></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; ">td</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; "> 'lanczos'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
When set to 'lanczos', a calculation of the spectrum is
|
||||
performed using the Lanczos coefficients.
|
||||
When set to 'davidson' or 'david', a calculation of the
|
||||
spectrum is performed using the eigenvalues computed
|
||||
using the Davidson algorithm. See the variable 'eign_file'.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm48"></a><a name="eign_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; ">eign_file</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.eigen'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The name of the file produced by the turbo_davidson.x code,
|
||||
in which are written the eigenvalues.
|
||||
</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 17:11:55 CEST 2018.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,183 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso (version: svn)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Input data format: { } = optional, [ ] = it depends.
|
||||
|
||||
All quantities whose dimensions are not explicitly specified are in
|
||||
RYDBERG ATOMIC UNITS
|
||||
|
||||
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
|
||||
|
||||
Comment lines in namelists can be introduced by a "!", exactly as in
|
||||
fortran code. Comments lines in ``cards'' can be introduced by
|
||||
either a "!" or a "#" character in the first position of a line.
|
||||
|
||||
Structure of the input data:
|
||||
===============================================================================
|
||||
|
||||
&lr_input
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &lr_input
|
||||
|
||||
THIS NAMELIST IS ALWAYS NEEDED !
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf'
|
||||
Description: Sets the prefix for generated and read files. The files
|
||||
generated by the ground state pw.x run should have this
|
||||
same prefix.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Default: './'
|
||||
Description: The directory that contains the run critical files, which
|
||||
include the files generated by ground state pw.x run.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: verbosity
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: This integer variable controls the amount of information
|
||||
written to standard output.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: itermax0
|
||||
|
||||
Type: INTEGER
|
||||
Default: 500
|
||||
Description: Number of Lanczos coefficients to be read from the file.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: itermax
|
||||
|
||||
Type: INTEGER
|
||||
Default: 500
|
||||
Description: The total number of Lanczos coefficients that will be
|
||||
considered in the calculation of the polarizability/absorption
|
||||
coefficient. If itermax > itermax0, the Lanczos coefficients
|
||||
in between itermax0+1 and itermax will be extrapolated.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: extrapolation
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'no'
|
||||
Description: Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
|
||||
'constant'=constant extrapolation and 'no'=no extrapolation.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: epsil
|
||||
|
||||
Type: REAL
|
||||
Default: 0.02
|
||||
Description: The broadening/damping term (in Rydberg units).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: units
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: The unit system used for the output and the start, end and increment
|
||||
input parameters.
|
||||
|
||||
0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: start
|
||||
|
||||
Type: REAL
|
||||
Default: 0.0
|
||||
Description: The polarizability and the absorption coefficient are computed
|
||||
starting from this value. In units set by the units variable.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: end
|
||||
|
||||
Type: REAL
|
||||
Default: 2.5
|
||||
Description: The polarizability and the absorption coefficient are computed
|
||||
up to this value. In units set by the units variable.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: increment
|
||||
|
||||
Type: REAL
|
||||
Default: 0.001
|
||||
Description: Incremental step used to define the mesh between start and end.
|
||||
In units set by the units variable.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: ipol
|
||||
|
||||
Type: INTEGER
|
||||
Default: 1
|
||||
Description: An integer variable that determines which element of the
|
||||
dynamical polarizability will be computed:
|
||||
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
|
||||
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
|
||||
are sequentially performed and the full polarizability
|
||||
tensor and the absorption coefficient are computed.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: eels
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: Must be set to .true. for EELS. EELS-specific operations
|
||||
will be performed.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: td
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'lanczos'
|
||||
Description: When set to 'lanczos', a calculation of the spectrum is
|
||||
performed using the Lanczos coefficients.
|
||||
When set to 'davidson' or 'david', a calculation of the
|
||||
spectrum is performed using the eigenvalues computed
|
||||
using the Davidson algorithm. See the variable 'eign_file'.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: eign_file
|
||||
|
||||
Type: CHARACTER
|
||||
Default: 'pwscf.eigen'
|
||||
Description: The name of the file produced by the turbo_davidson.x code,
|
||||
in which are written the eigenvalues.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jun 22 17:11:55 CEST 2018
|
||||
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Loading…
Reference in New Issue