mirror of https://gitlab.com/QEF/q-e.git
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718 lines
40 KiB
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</style>
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<title>neb.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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neb.x / NEB / 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="#idm26">BEGIN</a></p>
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<blockquote>
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<p><a href="#idm27">BEGIN_PATH_INPUT</a></p>
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<blockquote>
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<p><a href="#idm28">&PATH</a></p>
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<blockquote>
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<a href="#idm29">string_method</a> | <a href="#idm35">restart_mode</a> | <a href="#idm41">nstep_path</a> | <a href="#idm44">num_of_images</a> | <a href="#idm47">opt_scheme</a> | <a href="#idm56">CI_scheme</a> | <a href="#idm64">first_last_opt</a> | <a href="#idm67">minimum_image</a> | <a href="#idm70">temp_req</a> | <a href="#idm73">ds</a> | <a href="#idm78">k_max</a> | <a href="#idm79">k_min</a> | <a href="#idm82">path_thr</a> | <a href="#idm85">use_masses</a> | <a href="#idm88">use_freezing</a> | <a href="#idm91">lfcpopt</a> | <a href="#idm96">fcp_mu</a> | <a href="#idm104">fcp_tot_charge_first</a> | <a href="#idm110">fcp_tot_charge_last</a>
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</blockquote>
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<p><a href="#idm116">CLIMBING_IMAGES</a></p>
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<blockquote><a href="#idm120"> index1, index2, ... indexN
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</a></blockquote>
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</blockquote>
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<p><a href="#idm123">BEGIN_ENGINE_INPUT</a></p>
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<blockquote>
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<p><a href="#idm134">BEGIN_POSITIONS</a></p>
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<blockquote>
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<p><a href="#idm142">FIRST_IMAGE</a></p>
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<blockquote><p><a href="#idm143">ATOMIC_POSITIONS</a></p></blockquote>
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<p><a href="#idm149">INTERMEDIATE_IMAGE</a></p>
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<blockquote><p><a href="#idm150">ATOMIC_POSITIONS</a></p></blockquote>
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<p><a href="#idm155">LAST_IMAGE</a></p>
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<blockquote><p><a href="#idm156">ATOMIC_POSITIONS</a></p></blockquote>
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</blockquote>
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</blockquote>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS
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<b>BEWARE:</b> TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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<b>neb.x DOES NOT READ FROM STANDARD INPUT !</b>
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There are two ways for running a calculation with neb.x:
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(1) specifying a file to parse with the <b>./neb.x -inp</b> or <b>./neb.x -input</b>
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command line option.
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(2) or specifying the number of copies of PWscf inputs with the <b>./neb.x -input_images</b>
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<b>For case (1)</b> a file containing special KEYWORDS (aka SUPERCARDS) has to be
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written (see below). These KEYWORDS tell the parser which part of the file
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contains the neb specifics and which part contains the energy/force engine
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input (at the moment only PW). After the parsing, different files are
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generated: neb.dat, with the neb specific variables, and a set of pw_*.in
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PWscf input files, i.e., one for each input position. All options for a
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single SCF calculation apply.
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The general structure of the file to be parsed is:
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==================================================
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<b>BEGIN</b>
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<b>BEGIN_PATH_INPUT</b>
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... neb specific namelists and cards
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<b>END_PATH_INPUT</b>
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<b>BEGIN_ENGINE_INPUT</b>
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...pw specific namelists and cards
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<b>BEGIN_POSITIONS</b>
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<b>FIRST_IMAGE</b>
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...pw ATOMIC_POSITIONS card
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<b>INTERMEDIATE_IMAGE</b>
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...pw ATOMIC_POSITIONS card
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<b>LAST_IMAGE</b>
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...pw ATOMIC_POSITIONS card
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<b>END_POSITIONS</b>
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... other pw specific cards
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<b>END_ENGINE_INPUT</b>
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<b>END</b>
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<b>For case (2)</b> neb.dat and all pw_1.in, pw_2.in ... should be already present.
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Structure of the NEB-only input data (file neb.dat):
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====================================================
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<b>&PATH</b>
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...
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<b>/</b>
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[ <b>CLIMBING_IMAGES</b>
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list of images, separated by a comma ]
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</pre></blockquote>
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</blockquote>
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<a name="idm26"></a><a name="BEGIN"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
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<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN</h2></th></tr>
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<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
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<i>Syntax of this supercard is the following:</i><br><pre>BEGIN<br><i> ... content of the supercard here ...</i><br>END</pre>
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<i>and the content is:</i>
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</td></tr>
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<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
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<a name="idm27"></a><a name="BEGIN_PATH_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
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<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_PATH_INPUT</h2></th></tr>
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<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
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<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_PATH_INPUT<br><i> ... content of the supercard here ...</i><br>END_PATH_INPUT</pre>
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<i>and the content is:</i>
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</td></tr>
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<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
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<a name="idm28"></a><a name="PATH"></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>PATH</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="idm29"></a><a name="string_method"></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; ">string_method</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; "> 'neb'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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A string describing the task to be performed. Options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'neb'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> nudget-elastic-band
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'smd'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> string-method-dynamics
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</pre></dd>
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</dl>
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm35"></a><a name="restart_mode"></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; ">restart_mode</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; "> 'from_scratch'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;"> Options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'from_scratch'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from scratch
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'restart'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from previous interrupted run
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</pre></dd>
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</dl>
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm41"></a><a name="nstep_path"></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; ">nstep_path</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; ">
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1
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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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number of ionic + electronic steps
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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="num_of_images"></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; ">num_of_images</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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Number of points used to discretize the path
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(it must be larger than 3).
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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="opt_scheme"></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; ">opt_scheme</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; "> 'quick-min'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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Specify the type of optimization scheme:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'sd'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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steepest descent
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'broyden'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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quasi-Newton Broyden's second method (suggested)
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'broyden2'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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another variant of the quasi-Newton Broyden's
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second method to be tested and compared with the
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previous one.
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'quick-min'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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an optimisation algorithm based on the
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projected velocity Verlet scheme
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'langevin'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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finite temperature langevin dynamics of the
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string (smd only). It is used to compute the
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average path and the free-energy profile.
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</pre></dd>
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</dl>
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm56"></a><a name="CI_scheme"></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; ">CI_scheme</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'no-CI'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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Specify the type of Climbing Image scheme:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'no-CI'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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climbing image is not used
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'auto'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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original CI scheme. The image highest in energy
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does not feel the effect of springs and is
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allowed to climb along the path
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'manual'</span> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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images that have to climb are manually selected.
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See also <a href="#CLIMBING_IMAGES">CLIMBING_IMAGES</a> card
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</pre></dd>
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</dl>
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm64"></a><a name="first_last_opt"></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; ">first_last_opt</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;">
|
||
Also the first and the last configurations are optimized
|
||
"on the fly" (these images do not feel the effect of the springs).
|
||
</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="minimum_image"></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; ">minimum_image</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;">
|
||
Assume a "minimum image criterion" to build the path. If an atom
|
||
moves by more than half the length of a crystal axis between one
|
||
image and the next in the input (before interpolation),
|
||
an appropriate periodic replica of that atom is chosen.
|
||
Useful to avoid jumps in the initial reaction path.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm70"></a><a name="temp_req"></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; ">temp_req</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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.D0 Kelvin
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Temperature used for the langevin dynamics of the string.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm73"></a><a name="ds"></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; ">ds</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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.D0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Optimisation step length ( Hartree atomic units ).
|
||
If <a href="#opt_scheme">opt_scheme</a>=="broyden", ds is used as a guess for the
|
||
diagonal part of the Jacobian matrix.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="idm78"></a><a name="k_max"></a>k_max, <a name="idm79"></a><a name="k_min"></a>k_min</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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; "> 0.1D0 Hartree atomic units
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Set them to use a Variable Elastic Constants scheme
|
||
elastic constants are in the range [ k_min, k_max ]
|
||
this is useful to rise the resolution around the saddle point.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm82"></a><a name="path_thr"></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; ">path_thr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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; "> 0.05D0 eV / Angstrom
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The simulation stops when the error ( the norm of the force
|
||
orthogonal to the path in eV/A ) is less than path_thr.
|
||
</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="use_masses"></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; ">use_masses</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. TRUE. the optimisation of the path is performed using
|
||
mass-weighted coordinates. Useful together with quick-min
|
||
optimization scheme, if some bonds are much stiffer than
|
||
others. By assigning a larger (fictitious) mass to atoms
|
||
with stiff bonds, one may use a longer time step "ds"
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm88"></a><a name="use_freezing"></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; ">use_freezing</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. TRUE. the images are optimised according to their error:
|
||
only those images with an error larger than half of the largest
|
||
are optimised. The other images are kept frozen.
|
||
</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="lfcpopt"></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; ">lfcpopt</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 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="#fcp_mu">fcp_mu</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .TRUE. perform a constant bias potential (constant-mu)
|
||
calculation with ESM method (assume_isolated = 'esm' and
|
||
esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
|
||
<a href="#fcp_mu">fcp_mu</a> gives the target Fermi energy.
|
||
See the header of PW/src/fcp.f90 for documentation
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm96"></a><a name="fcp_mu"></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; ">fcp_mu</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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.d0
|
||
</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="#lfcpopt">lfcpopt</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If <a href="#lfcpopt">lfcpopt</a> == .TRUE., gives the target Fermi energy [Ry].
|
||
One can specify the total charge of the system for the first
|
||
and last image by giving <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||
so that the Fermi energy of these systems will be the target value,
|
||
otherwise <a href="#first_last_opt">first_last_opt</a> should be .TRUE.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm104"></a><a name="fcp_tot_charge_first"></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; ">fcp_tot_charge_first</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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.d0
|
||
</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="#lfcpopt">lfcpopt</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Total charge of the system ('tot_charge') for the first image.
|
||
Initial 'tot_charge' for intermediate images will be given by
|
||
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm110"></a><a name="fcp_tot_charge_last"></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; ">fcp_tot_charge_last</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</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.d0
|
||
</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="#lfcpopt">lfcpopt</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Total charge of the system ('tot_charge') for the last image.
|
||
Initial 'tot_charge' for intermediate images will be given by
|
||
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
|
||
</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="idm116"></a><a name="CLIMBING_IMAGES"></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">CLIMBING_IMAGES</span> </h2></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
|
||
<tr><td>
|
||
<p><b>
|
||
Optional card, needed only if <a href="#CI_scheme">CI_scheme</a> == 'manual', ignored otherwise !
|
||
</b></p>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<b style="white-space: nowrap;">CLIMBING_IMAGES </b><br><div class="syntax">
|
||
<i><a href="#idm120"> index1, index2, ... indexN
|
||
</a></i> </div>
|
||
</blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm120"></a><a name="climbing_images_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> index1, index2, ... indexN
|
||
</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;">
|
||
index1, index2, ..., indexN are indices of the images to which the
|
||
Climbing-Image procedure apply. If more than one image is specified
|
||
they must be separated by a comma.
|
||
</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>
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_PATH_INPUT</h2></th></tr>
|
||
</table>
|
||
<a name="idm123"></a><a name="BEGIN_ENGINE_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_ENGINE_INPUT</h2></th></tr>
|
||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_ENGINE_INPUT<br><i> ... content of the supercard here ...</i><br>END_ENGINE_INPUT</pre>
|
||
<i>and the content is:</i>
|
||
</td></tr>
|
||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||
<p><pre>
|
||
Here comes the pw.x specific namelists and cards (see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt)
|
||
with the exception of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> cards, which are specified separately within the
|
||
<a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a>/END_POSITIONS supercard as described below.
|
||
|
||
So the input that follows here is of the following structure:
|
||
|
||
<b>&CONTROL</b>
|
||
...
|
||
<b>/</b>
|
||
<b>&SYSTEM</b>
|
||
...
|
||
<b>/</b>
|
||
<b>&ELECTRONS</b>
|
||
...
|
||
<b>/</b>
|
||
...
|
||
</pre></p>
|
||
<a name="idm134"></a><a name="BEGIN_POSITIONS"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_POSITIONS</h2></th></tr>
|
||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_POSITIONS<br><i> ... content of the supercard here ...</i><br>END_POSITIONS</pre>
|
||
<i>and the content is:</i>
|
||
</td></tr>
|
||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||
<p><pre>
|
||
NB:
|
||
Atomic positions for all the images are specified within the <a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a> / END_POSITIONS
|
||
supercard, where each instance of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card is prefixed either by <a href="#FIRST_IMAGE">FIRST_IMAGE</a>,
|
||
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a>, or <a href="#LAST_IMAGE">LAST_IMAGE</a> keywords.
|
||
|
||
Note that intermediate images are optional, i.e., there can be none or any number of
|
||
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a> images.
|
||
</pre></p>
|
||
<a name="idm142"></a><a name="FIRST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">FIRST_IMAGE</h2></th></tr>
|
||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||
<i>Syntax of this supercard is the following:</i><br><pre>FIRST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||
<i>and the content is:</i>
|
||
</td></tr>
|
||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||
<a name="idm143"></a><a name="ATOMIC_POSITIONS"></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">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
|
||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||
</pre></p></td></tr></tbody></table></td></tr>
|
||
</table>
|
||
</td></tr>
|
||
</table>
|
||
|
||
<a name="idm149"></a><a name="INTERMEDIATE_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">INTERMEDIATE_IMAGE</h2></th></tr>
|
||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||
<i>Syntax of this supercard is the following:</i><br><pre>INTERMEDIATE_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||
<i>and the content is:</i>
|
||
</td></tr>
|
||
<tr><td style="padding: 10 10 10 15; background: #ffffff; text-align: left;"><i>( <b>Remark:</b> There can be any number (including zero) of INTERMEDIATE_IMAGE supercards. )</i></td></tr>
|
||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||
<a name="idm150"></a><a name="ATOMIC_POSITIONS"></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">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
|
||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||
</pre></p></td></tr></tbody></table></td></tr>
|
||
</table>
|
||
</td></tr>
|
||
</table>
|
||
|
||
<a name="idm155"></a><a name="LAST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">LAST_IMAGE</h2></th></tr>
|
||
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
|
||
<i>Syntax of this supercard is the following:</i><br><pre>LAST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
|
||
<i>and the content is:</i>
|
||
</td></tr>
|
||
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
|
||
<a name="idm156"></a><a name="ATOMIC_POSITIONS"></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">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
|
||
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
|
||
</pre></p></td></tr></tbody></table></td></tr>
|
||
</table>
|
||
</td></tr>
|
||
</table>
|
||
</td></tr>
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_POSITIONS</h2></th></tr>
|
||
</table>
|
||
<p><pre>
|
||
Here can follow other <b>pw</b> specific <b>cards</b> ...
|
||
</pre></p>
|
||
</td></tr>
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_ENGINE_INPUT</h2></th></tr>
|
||
</table>
|
||
</td></tr>
|
||
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END</h2></th></tr>
|
||
</table>
|
||
</td></tr>
|
||
</table>
|
||
<small>
|
||
This file has been created by helpdoc utility on Fri Mar 01 17:56:50 CET 2019.
|
||
</small>
|
||
</body>
|
||
</html>
|