mirror of https://gitlab.com/QEF/q-e.git
519 lines
27 KiB
HTML
519 lines
27 KiB
HTML
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<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
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<style>
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body {
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background-color:#ffffff;
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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width:900px;
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text-align:justify;
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margin: 30 10 10 30;
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h1 {
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font-size:24px;
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.syntax, .syntax table {
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span.namelist {
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color: #008000;
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font-weight: bold;
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</style>
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<title>projwfc.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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projwfc.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm8">&PROJWFC</a></p>
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<blockquote>
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<a href="#idm9">prefix</a> | <a href="#idm13">outdir</a> | <a href="#idm17">ngauss</a> | <a href="#idm20">degauss</a> | <a href="#idm24">Emin</a> | <a href="#idm25">Emax</a> | <a href="#idm28">DeltaE</a> | <a href="#idm30">lsym</a> | <a href="#idm35">pawproj</a> | <a href="#idm40">filpdos</a> | <a href="#idm44">filproj</a> | <a href="#idm47">lwrite_overlaps</a> | <a href="#idm51">lbinary_data</a> | <a href="#idm55">kresolveddos</a> | <a href="#idm59">tdosinboxes</a> | <a href="#idm68">n_proj_boxes</a> | <a href="#idm71">irmin(3,n_proj_boxes)</a> | <a href="#idm77">irmax(3,n_proj_boxes)</a> | <a href="#idm83">plotboxes</a>
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</blockquote>
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<p><a href="#idm88">Notes</a></p>
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<blockquote><a href="#idm89">Format of output files</a></blockquote>
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<blockquote><a href="#idm93">Orbital Order</a></blockquote>
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<blockquote><a href="#idm95">Defining boxes for the Local DOS(E)</a></blockquote>
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<blockquote><a href="#idm104">Important notices</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 projwfc.x:</b>
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projects wavefunctions onto orthogonalized atomic wavefunctions,
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calculates Lowdin charges, spilling parameter, projected DOS
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(separated into up and down components for lSDA)
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alternatively, computes the local DOS(E), integrated in volumes
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given in input
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<b>Structure of the input data:</b>
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============================
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<b>&PROJWFC</b>
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...
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<b>/</b>
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</pre></blockquote>
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</blockquote>
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<a name="idm8"></a><a name="PROJWFC"></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>PROJWFC</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 <b>pw.x</b> (wavefunctions are 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="idm13"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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 ESPRESSO_TMPDIR 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 <b>pw.x</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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<a name="idm17"></a><a name="ngauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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><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 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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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="idm20"></a><a name="degauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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>
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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; "> 0.0
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> gaussian broadening, Ry (not 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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<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="idm24"></a><a name="Emin"></a>Emin, <a name="idm25"></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;"> min & max energy (eV) for DOS plot
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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="idm28"></a><a name="DeltaE"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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;"> 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="idm30"></a><a name="lsym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lsym</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; "> .true.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.true.</b> the projections are symmetrized,
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the partial density of states are computed
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if <b>.false.</b> the projections are not symmetrized, the partial
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DOS can be computed only in the k-resolved case
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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="pawproj"></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; ">pawproj</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.true.</b> use PAW projectors and all-electron PAW basis
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functions to calculate weight factors for the partial
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densities of states. Following Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.50.17953">PRB 50, 17953 (1994)</a>,
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Eq. (4 & 6), the weight factors thus approximate the real
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charge within the augmentation sphere of each atom.
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Only for PAW, not implemented in the noncolinear case.
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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="idm40"></a><a name="filpdos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filpdos</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; "> (value of <a href="#prefix">prefix</a> variable)
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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;"> prefix for output files containing PDOS(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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<a name="idm44"></a><a name="filproj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filproj</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; "> (standard output)
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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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file containing the projections
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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="lwrite_overlaps"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lwrite_overlaps</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.true.,</b> the overlap matrix of the atomic orbitals
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prior to orthogonalization is written to the atomic_proj datafile.
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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="lbinary_data"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lbinary_data</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.true.,</b> the atomic_proj datafile is written in binary fmt.
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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="idm55"></a><a name="kresolveddos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">kresolveddos</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.true.</b> the k-resolved DOS is computed: not summed over
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all k-points but written as a function of the k-point index.
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In this case all k-point weights are set to unity
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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="idm59"></a><a name="tdosinboxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tdosinboxes</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>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
if <b>.true.</b> compute the local DOS integrated in volumes
|
|
|
|
Volumes are defined as boxes with edges parallel to the unit cell,
|
|
containing the points of the (charge density) FFT grid included within
|
|
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>, in the three dimensions:
|
|
|
|
from <a href="#irmin">irmin</a>(j,n) to <a href="#irmax">irmax</a>(j,n) for j=1,2,3 (n=1,<a href="#n_proj_boxes">n_proj_boxes</a>).
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm68"></a><a name="n_proj_boxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_proj_boxes</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
number of boxes where the local DOS is computed
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm71"></a><a name="irmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">irmin(3,n_proj_boxes)</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1 for each box
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
first point of the given box
|
|
|
|
BEWARE: <a href="#irmin">irmin</a> is a 2D array of the form: <a href="#irmin">irmin</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm77"></a><a name="irmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">irmax(3,n_proj_boxes)</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0 for each box
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
last point of the given box;
|
|
( 0 stands for the last point in the FFT grid )
|
|
|
|
BEWARE: <a href="#irmax">irmax</a> is a 2D array of the form: <a href="#irmax">irmax</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm83"></a><a name="plotboxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">plotboxes</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
if <b>.true.,</b> the boxes are written in output as <b>xsf</b> files with
|
|
3D datagrids, valued 1.0 inside the box volume and 0 outside
|
|
(visualize them as isosurfaces with isovalue 0.5)
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
</td></tr></tbody></table></td></tr>
|
|
</table>
|
|
<blockquote>
|
|
<a name="idm88"><h3>Notes</h3></a>
|
|
<blockquote>
|
|
<a name="idm89"><h4>Format of output files</h4></a>
|
|
<blockquote><pre>
|
|
Projections are written to standard output, and also to file
|
|
<a href="#filproj">filproj</a> if given as input.
|
|
|
|
The total DOS and the sum of projected DOS are written to file
|
|
"filpdos".pdos_tot.
|
|
|
|
* The format for the collinear, spin-unpolarized case and the
|
|
non-collinear, spin-orbit case is:
|
|
E DOS(E) PDOS(E)
|
|
...
|
|
|
|
* The format for the collinear, spin-polarized case is:
|
|
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
|
|
...
|
|
|
|
* The format for the non-collinear, non spin-orbit case is:
|
|
E DOS(E) PDOSup(E) PDOSdw(E)
|
|
...
|
|
|
|
In the collinear case and the non-collinear, non spin-orbit case
|
|
projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
|
|
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
|
(one file per atomic wavefunction found in the pseudopotential file)
|
|
|
|
* The format for the collinear, spin-unpolarized case is:
|
|
E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
|
|
...
|
|
where LDOS = \sum m=1,2l+1 PDOS_m(E)
|
|
and PDOS_m(E) = projected DOS on atomic wfc with component m
|
|
|
|
* The format for the collinear, spin-polarized case and the
|
|
non-collinear, non spin-orbit case is as above with
|
|
two components for both LDOS(E) and PDOS_m(E)
|
|
|
|
In the non-collinear, spin-orbit case (i.e. if there is at least one
|
|
fully relativistic pseudopotential) wavefunctions are projected
|
|
onto eigenstates of the total angular-momentum.
|
|
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
|
|
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
|
and j is the value of the total angular momentum.
|
|
In this case the format is:
|
|
E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
|
|
...
|
|
|
|
If <a href="#kresolveddos">kresolveddos</a>=.true., the k-point index is prepended
|
|
to the formats above, e.g. (collinear, spin-unpolarized case)
|
|
ik E DOS(E) PDOS(E)
|
|
|
|
All DOS(E) are in states/eV plotted vs E in eV
|
|
</pre></blockquote>
|
|
</blockquote>
|
|
<blockquote>
|
|
<a name="idm93"><h4>Orbital Order</h4></a>
|
|
<blockquote><pre>
|
|
Order of m-components for each l in the output:
|
|
|
|
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
|
|
|
|
where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
|
|
This is determined in file Modules/ylmr2.f90 that calculates spherical harmonics.
|
|
|
|
for l=1:
|
|
1 pz (m=0)
|
|
2 px (real combination of m=+/-1 with cosine)
|
|
3 py (real combination of m=+/-1 with sine)
|
|
|
|
for l=2:
|
|
1 dz2 (m=0)
|
|
2 dzx (real combination of m=+/-1 with cosine)
|
|
3 dzy (real combination of m=+/-1 with sine)
|
|
4 dx2-y2 (real combination of m=+/-2 with cosine)
|
|
5 dxy (real combination of m=+/-2 with sine)
|
|
</pre></blockquote>
|
|
</blockquote>
|
|
<blockquote>
|
|
<a name="idm95"><h4>Defining boxes for the Local DOS(E)</h4></a>
|
|
<blockquote><pre>
|
|
Boxes are specified using the variables <a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>:
|
|
|
|
FFT grid points are included from irmin(j,n) to irmax(j,n)
|
|
for j=1,2,3 and n=1,...,<a href="#n_proj_boxes">n_proj_boxes</a>
|
|
|
|
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a> range from 1 to nr1 or nr2 or nr3
|
|
|
|
Values larger than nr1/2/3 or smaller than 1 are folded
|
|
to the unit cell.
|
|
|
|
If <a href="#irmax">irmax</a><<a href="#irmin">irmin</a> FFT grid points are included from 1 to irmax
|
|
and from irmin to nr1/2/3.
|
|
</pre></blockquote>
|
|
</blockquote>
|
|
<blockquote>
|
|
<a name="idm104"><h4>Important notices</h4></a>
|
|
<blockquote><pre>
|
|
The tetrahedron method is used if
|
|
|
|
- the input data file has been produced by pw.x using the option
|
|
occupations='tetrahedra', AND
|
|
|
|
- a value for degauss is not given as input to namelist &projwfc
|
|
|
|
* Gaussian broadening is used in all other cases:
|
|
|
|
- if <a href="#degauss">degauss</a> is set to some value in namelist &PROJWFC, that value
|
|
(and the optional value for ngauss) is used
|
|
|
|
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &PROJWFC, the
|
|
value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
|
|
file (they will be the same used in the pw.x calculations)
|
|
|
|
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &PROJWFC, AND
|
|
there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
|
|
file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
|
|
|
|
|
|
Obsolete variables, ignored:
|
|
io_choice
|
|
smoothing
|
|
</pre></blockquote>
|
|
</blockquote>
|
|
</blockquote>
|
|
</td></tr>
|
|
</table>
|
|
<small>
|
|
This file has been created by helpdoc utility on Thu Nov 28 10:42:25 CET 2019.
|
|
</small>
|
|
</body>
|
|
</html>
|