mirror of https://gitlab.com/QEF/q-e.git
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330 lines
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span.flag {
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font-weight: bold;
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</style>
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<title>q2r.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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q2r.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.4)</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="#idm10">&INPUT</a></p>
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<blockquote>
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<a href="#idm11">fildyn</a> | <a href="#idm19">flfrc</a> | <a href="#idm22">zasr</a> | <a href="#idm32">loto_2d</a> | <a href="#idm35">write_lr</a>
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</blockquote>
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<p><a href="#idm45">Line-of-input:</a> <a href="#idm47">nr1</a> | <a href="#idm48">nr2</a> | <a href="#idm49">nr3</a></p>
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<p><a href="#idm51">fileSpecs</a></p>
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<blockquote>
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<a href="#idm54">nfile</a> | <a href="#idm59">file</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 q2r.x:</b>
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It reads force constant matrices C(q) produced by the <b>ph.x</b> code
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for a grid of q-points and calculates the corresponding set
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of interatomic force constants (IFC), C(R)
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<b>Input data format:</b> [ ] = it depends
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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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[ nr1 nr2 nr3
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nfile
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file(1)
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file(2)
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...
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file(nfile) ]
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</pre></blockquote>
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</blockquote>
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<a name="idm10"></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="idm11"></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>Status:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
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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 name (must be specified).
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<b>"fildyn"0</b> contains information on the q-point grid
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<b>"fildyn"1-N</b> contain force constants C_n = C(q_n),
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where <b>n = 1,...N</b>, where N is the number of
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q-points in the irreducible brillouin zone.
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Normally this should be the same as specified on input
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to the phonon code.
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In the non collinear/spin-orbit case the files
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produced by <b>ph.x</b> are in .xml format. In this case
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<a href="#fildyn">fildyn</a> is the same as in the phonon code + the
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.xml extension.
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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="flfrc"></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; ">flfrc</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>Status:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
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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 the IFC in real space (must be specified)
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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="idm22"></a><a name="zasr"></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; ">zasr</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 Rules used for the Born
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effective charges.
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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 (default)
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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 force-constants 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 IFC (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
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imposed by optimized correction of the IFC (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
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imposed by optimized correction of the IFC.
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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.).
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In these cases the supplementary asr are cancelled
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during the orthonormalization procedure (see below).
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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="idm32"></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><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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set to <b>.true.</b> to activate two-dimensional treatment
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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="idm35"></a><a name="write_lr"></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; ">write_lr</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; "> <tt>.false.</tt>
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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 <b>.true.</b> to write long-range IFC into q2r IFC file.
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This is required when enforcing asr='all' for infrared-
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active solids in matdyn. An additional column will be written
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for long-range part of IFC for text format, while a tag named
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IFC_LR will be created for xml 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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</td></tr></tbody></table></td></tr>
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</table>
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<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>
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<b>IF </b><tt><em>file {fildyn}0 does not exist</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>
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<p><pre>
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If a file <b>"fildyn"0</b> is not found, the code will ignore variable
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<a href="#fildyn">fildyn</a> and will try to read from the following cards the missing
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information on the q-point grid and file names:
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</pre></p>
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<a name="idm45"></a><table border="0" width="100%" style="margin-bottom: 20; ">
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<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
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Line of input
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</h3></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: 100%; "><tbody>
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<tr><td>
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<h3>Syntax:</h3>
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<blockquote>
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<i><a href="#idm47">nr1</a></i> <i><a href="#idm48">nr2</a></i> <i><a href="#idm49">nr3</a></i> </blockquote>
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</td></tr>
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<tr><td>
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<h3>Description of items:</h3>
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<blockquote>
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<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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
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<a name="idm47"></a><a name="nr1"></a>nr1, <a name="idm48"></a><a name="nr2"></a>nr2, <a name="idm49"></a><a name="nr3"></a>nr3</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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dimensions of the FFT grid formed by the q-point grid
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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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</blockquote>
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</td></tr>
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</tbody></table></td></tr>
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</table>
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<a name="idm51"></a><a name="fileSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
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Card: <span class="card">fileSpecs</span> </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: 100%;"><tbody>
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<tr><td>
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<h3>Syntax:</h3>
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<blockquote><div class="syntax">
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<i><a href="#idm54">nfile</a></i> <br><a name="idm57"></a><table>
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<tr><td style="white-space:nowrap"> <i><a href="#idm59">file(1)</a></i> </td></tr>
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<tr><td style="white-space:nowrap"> <i><a href="#idm59">file(2)</a></i> </td></tr>
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<tr><td colspan="2"> . . .</td></tr>
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<tr><td style="white-space:nowrap"> <i><a href="#idm59">file(nfile)</a></i> </td></tr>
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</table>
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</div></blockquote>
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</td></tr>
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<tr><td>
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<h3>Description of items:</h3>
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<blockquote>
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<a name="idm54"></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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nfile</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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number of files containing C(q_n), n=1,<a href="#nfile">nfile</a>
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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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<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; "><a name="file"><a name="idm59">file</a></a></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><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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names of the files containing C(q_n), n=1,<a href="#nfile">nfile</a>
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Note that the name and order of files is not important as
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long as <b>q=0 is the first</b>.
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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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</blockquote>
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</td></tr>
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</tbody></table></td></tr>
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</table>
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</td></tr></table></blockquote>
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</td></tr></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 Wed Oct 16 19:27:30 CEST 2024.
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</small>
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</body>
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</html>
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