mirror of https://gitlab.com/QEF/q-e.git
366 lines
18 KiB
HTML
366 lines
18 KiB
HTML
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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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h1 {
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font-size:24px;
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span.namelist {
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color: #008000;
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font-weight: bold;
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</style>
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<title>dynmat.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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dynmat.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</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="#idm8">&INPUT</a></p>
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<blockquote>
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<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> | <a href="#idm56">el_ph_nsig</a> | <a href="#idm58">el_ph_sigma</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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<b>Purpose of dynmat.x:</b>
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- reads a dynamical matrix file produced by the phonon code
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- adds the non-analytical part (if Z* and epsilon are read from
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file), applies the chosen Acoustic Sum Rule (if q=0)
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- diagonalise the dynamical matrix
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- calculates IR and Raman cross sections (if Z* and Raman
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tensors are read from file, respectively)
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- writes the results to files, both for inspection and for
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plotting
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<b>Structure of the input data:</b>
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========================================================================
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<b>&INPUT</b>
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...specs of namelist variables...
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<b>/</b>
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</pre></blockquote>
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</blockquote>
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<a name="idm8"></a><a name="INPUT"></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>INPUT</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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildyn</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; "> 'matdyn'
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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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input file containing the dynamical matrix
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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="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;">
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<tr>
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<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>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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; "> q = (0,0,0)
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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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calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
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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="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;">
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<tr>
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<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>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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; "> amass is read from file <a href="#fildyn">fildyn</a>
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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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mass for each atom type
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">asr</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; "> 'no'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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Indicates the type of Acoustic Sum Rule imposed.
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Allowed values:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'no'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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no Acoustic Sum Rules imposed <b>(default)</b>
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'simple'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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previous implementation of the asr used
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(3 translational asr imposed by correction of
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the diagonal elements of the dynamical matrix)
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'crystal'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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3 translational asr imposed by optimized
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correction of the dyn. matrix (projection)
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'one-dim'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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3 translational asr + 1 rotational asr imposed
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by optimized correction of the dyn. mat. (the
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rotation axis is the direction of periodicity; it
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will work only if this axis considered is one of
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the Cartesian axis).
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'zero-dim'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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3 translational asr + 3 rotational asr imposed
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by optimized correction of the dyn. mat.
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</pre></dd>
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</dl>
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<pre style="margin-bottom: -1em;">
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Note that in certain cases, not all the rotational asr
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can be applied (e.g. if there are only 2 atoms in a
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molecule or if all the atoms are aligned, etc.). In
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these cases the supplementary asr are canceled during
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the orthonormalization procedure (see below).
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Finally, in all cases except <b>'no'</b> a simple correction
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on the effective charges is performed (same as in the
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previous implementation).
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</pre>
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</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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">axis</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> 3
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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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indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lperm</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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if .true. then calculate Gamma-point mode contributions to
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dielectric permittivity tensor
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lplasma</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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if .true. then calculate Gamma-point mode effective plasma
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frequencies, automatically triggers <a href="#lperm">lperm</a> = .true.
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filout</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; "> 'dynmat.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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output file containing phonon frequencies and normalized
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phonon displacements (i.e. eigenvectors divided by the
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square root of the mass and then normalized; they are
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not orthogonal)
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fileig</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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output file containing phonon frequencies and eigenvectors
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of the dynamical matrix (they are orthogonal)
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filmol</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; "> 'dynmat.mold'
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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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as above, in a format suitable for molden
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filxsf</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; "> 'dynmat.axsf'
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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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as above, in axsf format suitable for xcrysden
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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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">loto_2d</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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set to .true. to activate two-dimensional treatment of LO-TO splitting.
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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="idm56"></a><a name="el_ph_nsig"></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; ">el_ph_nsig</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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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The number of double-delta smearing values used in an electron-phonon
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coupling calculation.
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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="idm58"></a><a name="el_ph_sigma"></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; ">el_ph_sigma</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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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The spacing of double-delta smearing values used in an electron-phonon
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coupling calculation.
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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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</td></tr></tbody></table></td></tr>
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</table>
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Thu Nov 28 10:41:57 CET 2019.
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</small>
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