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<li>pair_style quip command</li>
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<div class="section" id="pair-style-quip-command">
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<span id="index-0"></span><h1>pair_style quip command<a class="headerlink" href="#pair-style-quip-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style quip
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</pre></div>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
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pair_coeff * * sw_example.xml "IP SW" 14
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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<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>Style <em>quip</em> provides an interface for calling potential routines from
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the QUIP package. QUIP is built separately, and then linked to
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LAMMPS. The most recent version of the QUIP package can be downloaded
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from GitHub:
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<a class="reference external" href="https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</a>. The
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interface is chiefly intended to be used to run Gaussian Approximation
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Potentials (GAP), which are described in the following publications:
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<a class="reference internal" href="#bartok-2010"><span>(Bartok et al)</span></a> and <a class="reference internal" href="#bartok-phd"><span>(PhD thesis of Bartok)</span></a>.</p>
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<p>Only a single pair_coeff command is used with the <em>quip</em> style that
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specifies a QUIP potential file containing the parameters of the
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potential for all needed elements in XML format. This is followed by a
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QUIP initialization string. Finally, the QUIP elements are mapped to
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LAMMPS atom types by specifying N atomic numbers, where N is the
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number of LAMMPS atom types:</p>
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<ul class="simple">
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<li>QUIP filename</li>
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<li>QUIP initialization string</li>
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<li>N atomic numbers = mapping of QUIP 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"><em>pair_coeff</em></a> doc page for alternate ways
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to specify the path for the potential file.</p>
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<p>A QUIP potential is fully specified by the filename which contains the
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parameters of the potential in XML format, the initialisation string,
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and the map of atomic numbers.</p>
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<p>GAP potentials can be obtained from the Data repository section of
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<a class="reference external" href="http://www.libatoms.org">http://www.libatoms.org</a>, where the
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appropriate initialisation strings are also advised. The list of
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atomic numbers must be matched to the LAMMPS atom types specified in
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the LAMMPS data file or elsewhere.</p>
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<p>Two examples input scripts are provided in the examples/USER/quip
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directory.</p>
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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"><em>pair_modify</em></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"><em>binary restart files</em></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"><em>run_style respa</em></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<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>This pair style is part of the USER-QUIP package. It is only enabled
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if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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<p>QUIP potentials are parametrized in electron-volts and Angstroms and
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therefore should be used with LAMMPS metal <a class="reference internal" href="units.html"><em>units</em></a>.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
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<hr class="docutils" />
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<p id="bartok-2010"><strong>(Bartok_2010)</strong> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
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Review Letters 104, 136403 (2010).</p>
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<p id="bartok-phd"><strong>(Bartok_PhD)</strong> A Bartok-Partay, PhD Thesis, University of Cambridge,
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(2010).</p>
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