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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 born command</li>
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<div class="section" id="pair-style-born-command">
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<span id="index-0"></span><h1>pair_style born command</h1>
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</div>
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<div class="section" id="pair-style-born-omp-command">
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<h1>pair_style born/omp command</h1>
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</div>
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<div class="section" id="pair-style-born-gpu-command">
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<h1>pair_style born/gpu command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-long-command">
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<h1>pair_style born/coul/long command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-long-cs-command">
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<h1>pair_style born/coul/long/cs command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-long-gpu-command">
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<h1>pair_style born/coul/long/gpu command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-long-omp-command">
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<h1>pair_style born/coul/long/omp command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-msm-command">
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<h1>pair_style born/coul/msm command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-msm-omp-command">
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<h1>pair_style born/coul/msm/omp command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-wolf-command">
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<h1>pair_style born/coul/wolf command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-wolf-gpu-command">
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<h1>pair_style born/coul/wolf/gpu command</h1>
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</div>
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<div class="section" id="pair-style-born-coul-wolf-omp-command">
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<h1>pair_style born/coul/wolf/omp 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">style</span> <span class="n">args</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>style = <em>born</em> or <em>born/coul/long</em> or <em>born/coul/long/cs</em> or <em>born/coul/msm</em> or <em>born/coul/wolf</em></li>
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<li>args = list of arguments for a particular style</li>
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</ul>
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<pre class="literal-block">
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<em>born</em> args = cutoff
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cutoff = global cutoff for non-Coulombic interactions (distance units)
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<em>born/coul/long</em> or <em>born/coul/long/cs</em> args = cutoff (cutoff2)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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<em>born/coul/msm</em> args = cutoff (cutoff2)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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<em>born/coul/wolf</em> args = alpha cutoff (cutoff2)
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alpha = damping parameter (inverse distance units)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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</pre>
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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">born</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span> <span class="mf">10.0</span>
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<span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">cs</span> <span class="mf">10.0</span>
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<span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span> <span class="mf">10.0</span> <span class="mf">8.0</span>
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<span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">cs</span> <span class="mf">10.0</span> <span class="mf">8.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">msm</span> <span class="mf">10.0</span>
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<span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">msm</span> <span class="mf">10.0</span> <span class="mf">8.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">wolf</span> <span class="mf">0.25</span> <span class="mf">10.0</span>
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<span class="n">pair_style</span> <span class="n">born</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">wolf</span> <span class="mf">0.25</span> <span class="mf">10.0</span> <span class="mf">9.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">6.08</span> <span class="mf">0.317</span> <span class="mf">2.340</span> <span class="mf">24.18</span> <span class="mf">11.51</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>born</em> style computes the Born-Mayer-Huggins or Tosi/Fumi
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potential described in <a class="reference internal" href="#fumitosi"><span class="std std-ref">(Fumi and Tosi)</span></a>, given by</p>
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<img alt="_images/pair_born.jpg" class="align-center" src="_images/pair_born.jpg" />
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<p>where sigma is an interaction-dependent length parameter, rho is an
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ionic-pair dependent length parameter, and Rc is the cutoff.</p>
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<p>The styles with <em>coul/long</em> or <em>coul/msm</em> add a Coulombic term as
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described for the <a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a> pair styles. An additional
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damping factor is applied to the Coulombic term so it can be used in
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conjunction with the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command and its
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<em>ewald</em> or <em>pppm</em> of <em>msm</em> option. The Coulombic cutoff specified for
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this style means that pairwise interactions within this distance are
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computed directly; interactions outside that distance are computed in
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reciprocal space.</p>
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<p>If one cutoff is specified for the <em>born/coul/long</em> and
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<em>born/coul/msm</em> style, it is used for both the A,C,D and Coulombic
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terms. If two cutoffs are specified, the first is used as the cutoff
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for the A,C,D terms, and the second is the cutoff for the Coulombic
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term.</p>
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<p>The <em>born/coul/wolf</em> style adds a Coulombic term as described for the
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Wolf potential in the <a class="reference internal" href="pair_coul.html"><span class="doc">coul/wolf</span></a> pair style.</p>
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<p>Style <em>born/coul/long/cs</em> is identical to <em>born/coul/long</em> except that
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a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span class="std std-ref">core/shell model</span></a>
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to allow charges on core and shell particles to be separated by r =
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0.0.</p>
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<p>Note that these potentials are related to the <a class="reference internal" href="pair_buck.html"><span class="doc">Buckingham potential</span></a>.</p>
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<p>The following coefficients must be defined for each pair of atoms
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types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples
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above, or in the data file or restart files read by the
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<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
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commands, or by mixing as described below:</p>
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<ul class="simple">
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<li>A (energy units)</li>
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<li>rho (distance units)</li>
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<li>sigma (distance units)</li>
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<li>C (energy units * distance units^6)</li>
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<li>D (energy units * distance units^8)</li>
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<li>cutoff (distance units)</li>
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</ul>
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<p>The second coefficient, rho, must be greater than zero.</p>
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<p>The last coefficient is optional. If not specified, the global A,C,D
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cutoff specified in the pair_style command is used.</p>
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<p>For <em>born/coul/long</em> and <em>born/coul/wolf</em> no Coulombic cutoff can be
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specified for an individual I,J type pair. All type pairs use the
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same global Coulombic cutoff specified in the pair_style command.</p>
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<hr class="docutils" />
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<p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a>
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.</p>
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<p>These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See 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>You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
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use the <a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
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<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
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more instructions on how to use the accelerated styles effectively.</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>These pair styles do not support mixing. Thus, coefficients for all
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I,J pairs must be specified explicitly.</p>
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<p>These styles support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift option
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for the energy of the exp(), 1/r^6, and 1/r^8 portion of the pair
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interaction.</p>
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<p>The <em>born/coul/long</em> pair style supports the
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<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table option ti tabulate the
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short-range portion of the long-range Coulombic interaction.</p>
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<p>These styles support the pair_modify tail option for adding long-range
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tail corrections to energy and pressure.</p>
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<p>Thess styles writes thei information to binary <a class="reference internal" href="restart.html"><span class="doc">restart</span></a>
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files, so pair_style and pair_coeff commands do not need to be
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specified in an input script that reads a restart file.</p>
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<p>These styles can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. They do not support the <em>inner</em>,
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<em>middle</em>, <em>outer</em> keywords.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>The <em>born/coul/long</em> style is part of the KSPACE package. It is only
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enabled if LAMMPS was built with that package (which it is by
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default). See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section
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for more info.</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_coeff.html"><span class="doc">pair_coeff</span></a>, <a class="reference internal" href="pair_buck.html"><span class="doc">pair_style buck</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="fumitosi">Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
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Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).</p>
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</div>
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</div>
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</div>
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