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711 lines
40 KiB
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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font-size:24px;
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</style>
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<title>matdyn.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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matdyn.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 6.7GPU)</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="#idm12">&INPUT</a></p>
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<blockquote>
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<a href="#idm13">flfrc</a> | <a href="#idm17">asr</a> | <a href="#idm27">dos</a> | <a href="#idm33">nk1</a> | <a href="#idm34">nk2</a> | <a href="#idm35">nk3</a> | <a href="#idm38">deltaE</a> | <a href="#idm42">ndos</a> | <a href="#idm44">degauss</a> | <a href="#idm47">fldos</a> | <a href="#idm51">flfrq</a> | <a href="#idm54">flvec</a> | <a href="#idm57">fleig</a> | <a href="#idm60">fldyn</a> | <a href="#idm62">at</a> | <a href="#idm65">l1</a> | <a href="#idm66">l2</a> | <a href="#idm67">l3</a> | <a href="#idm70">ntyp</a> | <a href="#idm73">amass</a> | <a href="#idm76">readtau</a> | <a href="#idm79">fltau</a> | <a href="#idm83">la2F</a> | <a href="#idm86">q_in_band_form</a> | <a href="#idm90">q_in_cryst_coord</a> | <a href="#idm94">eigen_similarity</a> | <a href="#idm98">fd</a> | <a href="#idm101">na_ifc</a> | <a href="#idm105">nosym</a> | <a href="#idm108">loto_2d</a> | <a href="#idm111">loto_disable</a>
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</blockquote>
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<p><a href="#idm117">AtomicPositionSpecs</a></p>
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<blockquote>
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<a href="#idm125">X</a> | <a href="#idm126">Y</a> | <a href="#idm127">Z</a> | <a href="#idm128">ityp</a>
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</blockquote>
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<p><a href="#idm132">qPointsSpecs</a></p>
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<blockquote>
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<a href="#idm138">nq</a> | <a href="#idm146">q_x</a> | <a href="#idm147">q_y</a> | <a href="#idm148">q_z</a> | <a href="#idm149">nptq</a>
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</blockquote>
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<p><a href="#idm157">qPointsSpecs</a></p>
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<blockquote>
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<a href="#idm160">nq</a> | <a href="#idm169">q_x</a> | <a href="#idm170">q_y</a> | <a href="#idm171">q_z</a>
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</blockquote>
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<p><a href="#idm172">Notes</a></p>
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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 matdyn.x:</b>
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This program calculates the phonon frequencies for a list of generic
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<i>q</i> vectors starting from the interatomic force constants generated
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from the dynamical matrices as written by DFPT phonon code through
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the companion program <b>q2r.x</b>
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<b>matdyn.x</b> can generate a supercell of the original cell for mass
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approximation calculation. If supercell data are not specified
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in input, the unit cell, lattice vectors, atom types and positions
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are read from the force constant file.
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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 the namelist variables...
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<b>/</b>
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[ X(1) Y(1) Z(1) ityp(1)
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...
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X(nat) Y(nat) Z(nat) ityp(nat) ]
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[ nq
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q_x(1) q_y(1) q_x(1) [ nptq(1) ]
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...
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q_x(nq) q_y(nq) q_x(nq) [ nptq(1) ] ]
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</pre></blockquote>
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</blockquote>
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<a name="idm12"></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="idm13"></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><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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File produced by <b>q2r</b> containing force constants (needed)
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It is the same as in the input of <b>q2r.x</b> (+ the .xml extension
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if the dynamical matrices produced by ph.x were in xml
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format). No default value: 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="idm17"></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 (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 force constants (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.).
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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="idm27"></a><a name="dos"></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; ">dos</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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if <b>.true.</b> calculate phonon Density of States (DOS)
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using tetrahedra and a uniform q-point grid (see below)
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<b>NB:</b> may not work properly in noncubic materials
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if <b>.false.</b> calculate phonon bands from the list of q-points
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supplied in input (default)
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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="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
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<a name="idm33"></a><a name="nk1"></a>nk1, <a name="idm34"></a><a name="nk2"></a>nk2, <a name="idm35"></a><a name="nk3"></a>nk3</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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uniform q-point grid for DOS calculation (includes q=0)
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(must be specified if <a href="#dos">dos</a> = .true., ignored otherwise)
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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="idm38"></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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">deltaE</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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energy step, in cm<sup>-1,</sup> for DOS calculation: from min
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to max phonon energy (default: 1 cm<sup>-1</sup> if ndos, see
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below, is not 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="idm42"></a><a name="ndos"></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; ">ndos</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 energy steps for DOS calculations
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(default: calculated from deltaE if not 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="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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">degauss</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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DOS broadening in cm<sup>-1</sup>
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Default: 0 - meaning use tetrahedra
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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="fldos"></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; ">fldos</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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output file for dos (default: <tt>'matdyn.dos')</tt>
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the dos is in states/cm<sup>-1</sup> plotted vs omega in cm(-1)
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and is normalised to 3*nat, i.e. the number of phonons
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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="idm51"></a><a name="flfrq"></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; ">flfrq</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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output file for frequencies (default: <tt>'matdyn.freq')</tt>
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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="idm54"></a><a name="flvec"></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; ">flvec</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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output file for normalized phonon displacements
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(default: <tt>'matdyn.modes').</tt> The normalized phonon displacements
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are the eigenvectors divided by the square root of the mass,
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then normalized. As such they are 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="idm57"></a><a name="fleig"></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; ">fleig</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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output file for phonon eigenvectors (default: <tt>'matdyn.eig')</tt>
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The phonon eigenvectors are the eigenvectors of the dynamical
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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="idm60"></a><a name="fldyn"></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; ">fldyn</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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output file for dynamical matrix (default: ' ' i.e. not written)
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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="idm62"></a><a name="at"></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; ">at(i,j), (i,j) = (1,1) ... (3,3)
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</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;">
|
||
supercell lattice vectors - must form a superlattice of the
|
||
original lattice (default: use original 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="idm65"></a><a name="l1"></a>l1, <a name="idm66"></a><a name="l2"></a>l2, <a name="idm67"></a><a name="l3"></a>l3</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;">
|
||
supercell lattice vectors are original cell vectors times
|
||
l1, l2, l3 respectively (default: 1, ignored if <a href="#at">at</a> specified)
|
||
</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="ntyp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ntyp</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 atom types in the supercell
|
||
(default: <a href="#ntyp">ntyp</a> of the original cell)
|
||
</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="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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
masses of atoms in the supercell (a.m.u.), one per atom type
|
||
(default: use masses read from file <tt>flfrc)</tt>
|
||
</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="readtau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">readtau</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;">
|
||
read atomic positions of the supercell from input
|
||
(used to specify different masses) (default: <tt>.false.)</tt>
|
||
</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="fltau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fltau</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;">
|
||
write atomic positions of the supercell to file <tt>fltau</tt>
|
||
(default: <a href="#fltau">fltau</a> = ' ', do not write)
|
||
</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="la2F"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">la2F</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 <b>.true.</b> interpolates also the el-ph coefficients
|
||
</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="q_in_band_form"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q_in_band_form</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 <b>.true.</b> the q points are given in band form:
|
||
only the first and last point of one or more lines
|
||
are given. See below. (default: <tt>.false.).</tt>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm90"></a><a name="q_in_cryst_coord"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q_in_cryst_coord</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 <b>.true.</b> input q points are in crystalline
|
||
coordinates (default: <tt>.false.)</tt>
|
||
</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="eigen_similarity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eigen_similarity</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;">
|
||
use similarity of the displacements to order
|
||
frequencies (default: <tt>.false.)</tt>
|
||
|
||
<b>NB:</b> You cannot use this option with the symmetry
|
||
analysis of the modes.
|
||
</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="fd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fd</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 <b>.true.</b> the ifc come from the finite displacement calculation
|
||
</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="na_ifc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">na_ifc</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;">
|
||
add non analitic contributions to the interatomic force
|
||
constants if finite displacement method is used (as in Wang et al.
|
||
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.224303">PRB 85, 224303 (2012)</a>) [to be used in conjunction with <b>fd.x]</b>
|
||
</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="nosym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nosym</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 <b>.true.,</b> no symmetry and no time reversal are imposed
|
||
</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="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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
set to <b>.true.</b> 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>
|
||
<a name="idm111"></a><a name="loto_disable"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-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_disable</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 <b>.true.</b> do not apply LO-TO splitting for q=0
|
||
(default: <tt>.false.)</tt>
|
||
</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>
|
||
<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>readtau == .true.</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>
|
||
<a name="idm117"></a><a name="AtomicPositionSpecs"></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">AtomicPositionSpecs</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>
|
||
if (<a href="#readtau">readtau</a>) atomic positions must be specified as follows:
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote><div class="syntax">
|
||
<a name="idm121"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm125">X(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm126">Y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm127">Z(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm125">X(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm126">Y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm127">Z(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm125">X(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm126">Y(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm127">Z(nat)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(nat)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div></blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<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="X"><a name="idm125">X</a></a>, <a name="Y"><a name="idm126">Y</a></a>, <a name="Z"><a name="idm127">Z</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;">
|
||
X, Y, Z atomic positions
|
||
</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="background: #ffff99; padding: 2 2 2 10; "><a name="ityp"><a name="idm128">ityp</a></a></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;">
|
||
index of the atomic type
|
||
</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></blockquote>
|
||
</td></tr></table>
|
||
<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>q_in_band_form == .true .and. dos == .false.</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>
|
||
<a name="idm132"></a><a name="qPointsSpecs"></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">qPointsSpecs</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>
|
||
if (<a href="#q_in_band_form">q_in_band_form</a> .and. .not.<a href="#dos">dos</a>) q-points must be specified as follows:
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote><div class="syntax">
|
||
<i><a href="#idm138">nq</a></i> <br><a name="idm140"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(nq)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(nq)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(nq)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(nq)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div></blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm138"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nq</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 q 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="q_x"><a name="idm146">q_x</a></a>, <a name="q_y"><a name="idm147">q_y</a></a>, <a name="q_z"><a name="idm148">q_z</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;">
|
||
coordinates of the Q point
|
||
</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="background: #ffff99; padding: 2 2 2 10; "><a name="nptq"><a name="idm149">nptq</a></a></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 points between this point and the next.
|
||
|
||
<a href="#nptq">nptq</a> is the number of points between this point
|
||
and the next. These points are automatically
|
||
generated. the q points are given in Cartesian
|
||
coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parameters)
|
||
</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></blockquote>
|
||
<b>ELSEIF </b><tt><em>dos == .false.</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>
|
||
if (.not. <a href="#dos">dos</a>) q-points must be specified as follows:
|
||
</b></p>
|
||
<a name="idm157"></a><a name="qPointsSpecs"></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">qPointsSpecs</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="#idm160">nq</a></i> <br><a name="idm162"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(nq)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(nq)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(nq)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div></blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm160"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nq</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 q 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="q_x"><a name="idm169">q_x</a></a>, <a name="q_y"><a name="idm170">q_y</a></a>, <a name="q_z"><a name="idm171">q_z</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;">
|
||
q-points in cartesian coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parameters)
|
||
</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></blockquote>
|
||
</td></tr></table>
|
||
<blockquote>
|
||
<a name="idm172"><h3>Notes</h3></a>
|
||
<blockquote><pre>
|
||
If q = 0, the direction qhat (q=>0) for the non-analytic part
|
||
is extracted from the sequence of q-points as follows:
|
||
|
||
qhat = q(n) - q(n-1) or qhat = q(n) - q(n+1)
|
||
|
||
depending on which one is available and nonzero.
|
||
|
||
For low-symmetry crystals, specify twice q = 0 in the list
|
||
if you want to have q = 0 results for two different directions
|
||
</pre></blockquote>
|
||
</blockquote>
|
||
</td></tr>
|
||
</table>
|
||
<small>
|
||
This file has been created by helpdoc utility on Thu Apr 22 16:16:32 CEST 2021.
|
||
</small>
|
||
</body>
|
||
</html>
|