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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li>pair_style lcbop command</li>
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<div class="section" id="pair-style-lcbop-command">
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<span id="index-0"></span><h1>pair_style lcbop command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lcbop</span>
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</pre></div>
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</div>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lcbop</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="o">../</span><span class="n">potentials</span><span class="o">/</span><span class="n">C</span><span class="o">.</span><span class="n">lcbop</span> <span class="n">C</span>
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
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<p>The <em>lcbop</em> pair style computes the long-range bond-order potential
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for carbon (LCBOP) of <a class="reference internal" href="#los"><span class="std std-ref">(Los and Fasolino)</span></a>. See section II in
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that paper for the analytic equations associated with the potential.</p>
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<p>Only a single pair_coeff command is used with the <em>lcbop</em> style which
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specifies an LCBOP potential file with parameters for specific
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elements. These are mapped to LAMMPS atom types by specifying N
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additional arguments after the filename in the pair_coeff command,
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where N is the number of LAMMPS atom types:</p>
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<ul class="simple">
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<li>filename</li>
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<li>N element names = mapping of LCBOP elements to atom types</li>
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</ul>
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<p>See the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> doc page for alternate ways
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to specify the path for the potential file.</p>
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<p>As an example, if your LAMMPS simulation has 4 atom types and you want
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the 1st 3 to be C you would use the following pair_coeff command:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="n">C</span><span class="o">.</span><span class="n">lcbop</span> <span class="n">C</span> <span class="n">C</span> <span class="n">C</span> <span class="n">NULL</span>
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</pre></div>
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</div>
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<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first C argument maps LAMMPS atom type 1 to the C element in the
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LCBOP file. If a mapping value is specified as NULL, the mapping is
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not performed. This can be used when a <em>lcbop</em> potential is used as
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part of the <em>hybrid</em> pair style. The NULL values are placeholders for
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atom types that will be used with other potentials.</p>
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<p>The parameters/coefficients for the LCBOP potential as applied to C
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are listed in the C.lcbop file to agree with the original <a class="reference internal" href="#los"><span class="std std-ref">(Los and Fasolino)</span></a> paper. Thus the parameters are specific to this
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potential and the way it was fit, so modifying the file should be done
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carefully.</p>
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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
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mix, shift, table, and tail options.</p>
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<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, since it is stored in potential files. Thus, you
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need to re-specify the pair_style and pair_coeff commands in an input
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script that reads a restart file.</p>
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<p>This pair style can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>This pair styles is part of the MANYBODY package. It is only enabled
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if LAMMPS was built with that package (which it is by default). See
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the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
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<p>This pair potential requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be
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“on” for pair interactions.</p>
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<p>The C.lcbop potential file provided with LAMMPS (see the potentials
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directory) is parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can use
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the LCBOP potential with any LAMMPS units, but you would need to
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create your own LCBOP potential file with coefficients listed in the
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appropriate units if your simulation doesn’t use “metal” units.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands</h2>
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<p><a class="reference internal" href="pair_airebo.html"><span class="doc">pair_airebo</span></a>, <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="los"><strong>(Los and Fasolino)</strong> J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
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(2003).</p>
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