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640 lines
38 KiB
HTML
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</style>
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<title>pwcond.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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pwcond.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="#idm4">&INPUTCOND</a></p>
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<blockquote>
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<a href="#idm5">outdir</a> | <a href="#idm7">prefixt</a> | <a href="#idm9">prefixl</a> | <a href="#idm11">prefixs</a> | <a href="#idm13">prefixr</a> | <a href="#idm15">tran_prefix</a> | <a href="#idm19">max_seconds</a> | <a href="#idm23">recover</a> | <a href="#idm27">band_file</a> | <a href="#idm29">tran_file</a> | <a href="#idm31">save_file</a> | <a href="#idm33">fil_loc</a> | <a href="#idm35">lwrite_cond</a> | <a href="#idm37">loop_ek</a> | <a href="#idm39">lread_cond</a> | <a href="#idm41">lwrite_loc</a> | <a href="#idm43">lread_loc</a> | <a href="#idm45">ikind</a> | <a href="#idm47">iofspin</a> | <a href="#idm49">tk_plot</a> | <a href="#idm51">llocal</a> | <a href="#idm53">bdl</a> | <a href="#idm55">bds</a> | <a href="#idm57">bdr</a> | <a href="#idm59">nz1</a> | <a href="#idm61">energy0</a> | <a href="#idm63">denergy</a> | <a href="#idm65">nenergy</a> | <a href="#idm67">start_e</a> | <a href="#idm71">last_e</a> | <a href="#idm75">start_k</a> | <a href="#idm79">last_k</a> | <a href="#idm83">ecut2d</a> | <a href="#idm85">ewind</a> | <a href="#idm87">epsproj</a> | <a href="#idm89">orbj_in</a> | <a href="#idm91">orbj_fin</a>
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</blockquote>
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<p><a href="#idm93">K_and_Energy_Points</a></p>
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<blockquote>
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<a href="#idm96">nkpts</a> | <a href="#idm101">kx</a> | <a href="#idm102">ky</a> | <a href="#idm103">weight</a> | <a href="#idm106">nenergy</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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This program computes the transmittance of a system and/or its
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complex band structure.
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It is controlled through the following variables
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in the namelist inputcond.
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Structure of the input data:
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============================
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&INPUTCOND
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...
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/
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</pre></blockquote>
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</blockquote>
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<a name="idm4"></a><a name="INPUTCOND"></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>INPUTCOND</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="idm5"></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><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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temporary directory (as in PWscf)
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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="idm7"></a><a name="prefixt"></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; ">prefixt</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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prefix for the file (as in PWscf) containing all the
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regions (left lead + scatt. reg. + right lead)
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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="idm9"></a><a name="prefixl"></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; ">prefixl</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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prefix for the file containing only the left lead
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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="idm11"></a><a name="prefixs"></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; ">prefixs</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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prefix for the file containing the scattering region
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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="prefixr"></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; ">prefixr</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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prefix for the file containing only the right lead
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm15"></a><a name="tran_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; ">tran_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; "> none
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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>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#recover">recover</a></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 tran_prefix is specified the program will save partial results
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of a transmission calculation (ikind .GE. 1) in a specific
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directory (outdir/tran_prefix.cond_save)
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm19"></a><a name="max_seconds"></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; ">max_seconds</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; "> 1.D+7, or 150 days, i.e. no time limit
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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>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#tran_prefix">tran_prefix</a></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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jobs stops after max_seconds elapsed time (wallclock time).
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It can be enabled only if tran_prefix is 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="idm23"></a><a name="recover"></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; ">recover</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>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#tran_prefix">tran_prefix</a></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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restarts a previously interrupted transmission calculation (only if
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tran_prefix was specified). It can also be used to gather partial
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results from a calculation that was split by using start_e,last_e
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and/or start_k,last_k (see corresponding keywords).
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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="idm27"></a><a name="band_file"></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; ">band_file</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 on which the complex bands are saved
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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="idm29"></a><a name="tran_file"></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; ">tran_file</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 where the transmission is 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="idm31"></a><a name="save_file"></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; ">save_file</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 where the data necessary for PWCOND are written
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so that no prefix files of PW are longer 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="idm33"></a><a name="fil_loc"></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; ">fil_loc</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 on/from which the 2D eigenvalue problem data are
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saved/read
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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="lwrite_cond"></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_cond</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 .t. save the data necessary for PWCOND in save_file
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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="loop_ek"></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; ">loop_ek</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 .t. the energy loop is outside the k-point loop
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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="lread_cond"></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; ">lread_cond</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 .t. read the data necessary for PWCOND from save_file
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm41"></a><a name="lwrite_loc"></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_loc</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 .t. save 2D eigenvalue problem result in fil_loc
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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>
|
||
<a name="idm43"></a><a name="lread_loc"></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; ">lread_loc</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 .t. read 2D eigenvalue problem result from fil_loc
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm45"></a><a name="ikind"></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; ">ikind</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 kind of conductance calculation:
|
||
|
||
ikind=0 - just complex band structure (CBS) calculation
|
||
|
||
ikind=1 - conductance calculation with identical
|
||
left and right leads
|
||
|
||
ikind=2 - conductance calculation with different
|
||
left and right leads
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm47"></a><a name="iofspin"></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; ">iofspin</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;">
|
||
spin index for which the calculations are performed
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm49"></a><a name="tk_plot"></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; ">tk_plot</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;">
|
||
if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm51"></a><a name="llocal"></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; ">llocal</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 .t. calculations are done with only local part of PP
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm53"></a><a name="bdl"></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; ">bdl</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;">
|
||
right boundary of the left lead (left one is supposed to be at 0)
|
||
(in units of lattice parameter "alat" defined in the scf run)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm55"></a><a name="bds"></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; ">bds</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;">
|
||
right boundary of the scatt. reg. (left one is at 0 if prefixs
|
||
is used and = bdl if prefixt is used)
|
||
(in units of lattice parameter "alat" defined in the scf run)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm57"></a><a name="bdr"></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; ">bdr</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;">
|
||
right boundary of the right lead (left one is at 0 if prefixr
|
||
is used and = bds if prefixt is used)
|
||
(in units of lattice parameter "alat" defined in the scf run)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm59"></a><a name="nz1"></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; ">nz1</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 subslabs in the slab (to calculate integrals)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm61"></a><a name="energy0"></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; ">energy0</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;">
|
||
initial energy
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm63"></a><a name="denergy"></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; ">denergy</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;">
|
||
energy step (if denergy=0.0 the energy is read from the list)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm65"></a><a name="nenergy"></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; ">nenergy</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 energies
|
||
|
||
WARNING: the energy in input file is given in eV taken from Ef,
|
||
and denergy should be negative
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm67"></a><a name="start_e"></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; ">start_e</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_e">last_e</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
if start_e > 1, the scattering problem is solved only for those
|
||
energies with index between start_e and last_e in the energy list.
|
||
|
||
NOTE: start_e <= last_e and start_e <= nenergy must be satisfied
|
||
</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="last_e"></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; ">last_e</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; "> nenergy
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_e">start_e</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
index of the last energy to be computed. If last_e > nenergy,
|
||
then last_e will be automatically set to nenergy.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm75"></a><a name="start_k"></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; ">start_k</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 style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_k">last_k</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
if start_k > 1, the scattering problem is solved only for those
|
||
k-points with index between start_k and last_k in the k-point list.
|
||
In order to recover the full transmission (i.e. integrated over the
|
||
full Brillouin Zone) at the end, perform the partial runs specifying
|
||
a value for tran_prefix (the restart directory), then put all the
|
||
partial transmission files 'transmission_k#_e#' inside a unique
|
||
restart directory and run pwcond.x with recover=.TRUE. (without
|
||
specifying any value for start_k and last_k).
|
||
|
||
NOTE: start_k <= last_k must be satisfied and start_k must also
|
||
not be greater than the actual number of k-point in the list
|
||
(if you compute the grid automatically by specifying the grid
|
||
size and shifts, you can use kpoints.x to check that number).
|
||
</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="last_k"></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; ">last_k</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; "> nenergy
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_k">start_k</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
index of the last k-point to be computed. If last_k is bigger than the
|
||
actual number of points in the list, then it will be set to that number.
|
||
</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="ecut2d"></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; ">ecut2d</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;">
|
||
2-D cutoff
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm85"></a><a name="ewind"></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; ">ewind</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;">
|
||
the energy window for reduction of 2D plane wave basis set (in XY)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm87"></a><a name="epsproj"></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; ">epsproj</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;">
|
||
accuracy of 2D basis set reduction
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm89"></a><a name="orbj_in"></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; ">orbj_in</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;">
|
||
the initial orbital for projecting the transmission
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm91"></a><a name="orbj_fin"></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; ">orbj_fin</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;">
|
||
the final orbital for projecting the transmission
|
||
</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>
|
||
<a name="idm93"></a><a name="K_and_Energy_Points"></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">K_and_Energy_Points</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="#idm96">nkpts</a></i> <br><a name="idm98"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm101">kx(nkpts)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm102">ky(nkpts)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm103">weight(nkpts)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
<i><a href="#idm106">nenergy</a></i> <br>
|
||
</div></blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm96"></a><a name="nkpts"></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; ">nkpts</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 k_\perp 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="kx"><a name="idm101">kx</a></a>, <a name="ky"><a name="idm102">ky</a></a>, <a name="weight"><a name="idm103">weight</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;">
|
||
k-point coordinates and weights
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm106"></a><a name="nenergy"></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; ">nenergy</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 energy points
|
||
</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>
|
||
<small>
|
||
This file has been created by helpdoc utility on Fri Mar 01 17:57:31 CET 2019.
|
||
</small>
|
||
</body>
|
||
</html>
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