mirror of https://gitlab.com/QEF/q-e.git
297 lines
14 KiB
HTML
297 lines
14 KiB
HTML
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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font-weight: bold;
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</style>
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<title>dos.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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dos.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm8">&DOS</a></p>
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<blockquote>
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<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">bz_sum</a> | <a href="#idm26">ngauss</a> | <a href="#idm30">degauss</a> | <a href="#idm33">Emin</a> | <a href="#idm34">Emax</a> | <a href="#idm37">DeltaE</a> | <a href="#idm39">fildos</a>
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</blockquote>
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<p><a href="#idm43">Notes</a></p>
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<blockquote><a href="#idm44">Output</a></blockquote>
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<blockquote><a href="#idm48">Important !</a></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 dos.x:</b>
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calculates the Density of States (DOS)
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(separated into up and down components for DSDA)
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<b>Structure of the input data:</b>
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============================
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<b>&DOS</b>
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...
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<b>/</b>
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IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
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</pre></blockquote>
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</blockquote>
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<a name="idm8"></a><a name="DOS"></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>DOS</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="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'pwscf'
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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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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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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="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
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current directory ('./') otherwise
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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directory containing the input data, i.e. the same as in pw.x
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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="idm16"></a><a name="bz_sum"></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; ">bz_sum</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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'smearing' if degauss in given in input 'smearing',
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options read from the xml data file otherwise.
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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;"> Keyword selecting the method for BZ summation. Available options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'smearing'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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integration using gaussian smearing. In fact currently
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any string not related to tetrahedra defaults to smearing;
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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">'tetrahedra'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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Tetrahedron method, Bloechl's version:
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P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
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Requires uniform grid of k-points, to be
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automatically generated in pw.x.
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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">'tetrahedra_lin'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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Original linear tetrahedron method.
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To be used only as a reference;
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the optimized tetrahedron method is more efficient.
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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">'tetrahedra_opt'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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Optimized tetrahedron method:
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see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
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</pre></dd>
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</dl>
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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="idm26"></a><a name="ngauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ngauss</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; "> 0
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</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; "> optional
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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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Type of gaussian broadening:
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= 0 Simple Gaussian (default)
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= 1 Methfessel-Paxton of order 1
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= -1 Marzari-Vanderbilt "cold smearing"
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=-99 Fermi-Dirac function
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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="idm30"></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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gaussian broadening, Ry (not eV!)
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(see below)
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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="Emin"></a>Emin, <a name="idm34"></a><a name="Emax"></a>Emax</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; "> band extrema
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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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min, max energy (eV) for DOS plot. If unspecified, the
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lower and/or upper band value, plus/minus 3 times the
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value of the gaussian smearing if present, will be used.
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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="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 grid step (eV)
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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="idm39"></a><a name="fildos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildos</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; "> '<a href="#prefix">prefix</a>.dos'
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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 DOS(E)
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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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<blockquote>
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<a name="idm43"><h3>Notes</h3></a>
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<blockquote>
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<a name="idm44"><h4>Output</h4></a>
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<blockquote><pre>
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The total DOS (states/eV plotted vs <i>E</i> in eV) is written to file <a href="#fildos">fildos</a>
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</pre></blockquote>
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</blockquote>
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<blockquote>
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<a name="idm48"><h4>Important !</h4></a>
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<blockquote><pre>
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The tetrahedron method is used if
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- the input data file has been produced by pw.x using the option
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occupations='tetrahedra', AND
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- a value for degauss is not given as input to namelist &dos
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Gaussian broadening is used in all other cases:
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- if <a href="#degauss">degauss</a> is set to some value in namelist &DOS, that value
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(and the optional value for <a href="#ngauss">ngauss</a>) is used
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- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &DOS, the
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value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
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file (they will be the same used in the pw.x calculations)
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- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &DOS, AND
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there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
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file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
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</pre></blockquote>
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</blockquote>
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</blockquote>
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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 Tue Aug 14 10:43:55 CEST 2018.
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</small>
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</body>
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</html>
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