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<!DOCTYPE html>
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<title>pymatgen.symmetry.bandstructure module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.symmetry.bandstructure">
<span id="pymatgen-symmetry-bandstructure-module"></span><h1>pymatgen.symmetry.bandstructure module<a class="headerlink" href="#module-pymatgen.symmetry.bandstructure" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath">
<em class="property">class </em><code class="descname">HighSymmKpath</code><span class="sig-paren">(</span><em>structure</em>, <em>symprec=0.01</em>, <em>angle_tolerance=5</em>, <em>atol=1e-08</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>This class looks for path along high symmetry lines in
the Brillouin Zone.
It is based on Setyawan, W., & Curtarolo, S. (2010).
High-throughput electronic band structure calculations:
Challenges and tools. Computational Materials Science,
49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010
It should be used with primitive structures that
comply with the definition from the paper.
The symmetry is determined by spglib through the
SpacegroupAnalyzer class. The analyzer can be used to
produce the correct primitive structure (method
get_primitive_standard_structure(international_monoclinic=False)).
A warning will signal possible compatibility problems
with the given structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for symmetry finding</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for symmetry finding.</p></li>
<li><p><strong>atol</strong> (<em>float</em>) – Absolute tolerance used to compare the input
structure with the one expected as primitive standard.
A warning will be issued if the lattices don’t match.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.bcc">
<code class="descname">bcc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.bcc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.bcc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.bctet1">
<code class="descname">bctet1</code><span class="sig-paren">(</span><em>c</em>, <em>a</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.bctet1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.bctet1" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.bctet2">
<code class="descname">bctet2</code><span class="sig-paren">(</span><em>c</em>, <em>a</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.bctet2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.bctet2" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.conventional">
<code class="descname">conventional</code><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.conventional" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
The conventional cell structure</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.cubic">
<code class="descname">cubic</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.cubic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.cubic" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.fcc">
<code class="descname">fcc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.fcc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.fcc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.get_kpoints">
<code class="descname">get_kpoints</code><span class="sig-paren">(</span><em>line_density=20</em>, <em>coords_are_cartesian=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.get_kpoints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.get_kpoints" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>the kpoints along the paths in cartesian coordinates
together with the labels for symmetry points -Wei</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.hex">
<code class="descname">hex</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.hex"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.hex" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.kpath">
<code class="descname">kpath</code><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.kpath" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
The symmetry line path in reciprocal space</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mcl">
<code class="descname">mcl</code><span class="sig-paren">(</span><em>b</em>, <em>c</em>, <em>beta</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mcl"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mcl" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mclc1">
<code class="descname">mclc1</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em>, <em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mclc1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mclc1" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mclc2">
<code class="descname">mclc2</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em>, <em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mclc2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mclc2" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mclc3">
<code class="descname">mclc3</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em>, <em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mclc3"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mclc3" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mclc4">
<code class="descname">mclc4</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em>, <em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mclc4"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mclc4" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.mclc5">
<code class="descname">mclc5</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em>, <em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.mclc5"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.mclc5" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orc">
<code class="descname">orc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orcc">
<code class="descname">orcc</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orcc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orcc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orcf1">
<code class="descname">orcf1</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orcf1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orcf1" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orcf2">
<code class="descname">orcf2</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orcf2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orcf2" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orcf3">
<code class="descname">orcf3</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orcf3"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orcf3" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.orci">
<code class="descname">orci</code><span class="sig-paren">(</span><em>a</em>, <em>b</em>, <em>c</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.orci"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.orci" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.prim">
<code class="descname">prim</code><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.prim" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
The primitive cell structure</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.prim_rec">
<code class="descname">prim_rec</code><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.prim_rec" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
The primitive reciprocal cell structure</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.rhl1">
<code class="descname">rhl1</code><span class="sig-paren">(</span><em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.rhl1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.rhl1" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.rhl2">
<code class="descname">rhl2</code><span class="sig-paren">(</span><em>alpha</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.rhl2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.rhl2" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.structure">
<code class="descname">structure</code><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
The standardized primitive structure</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.tet">
<code class="descname">tet</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.tet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.tet" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.tria">
<code class="descname">tria</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.tria"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.tria" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.bandstructure.HighSymmKpath.trib">
<code class="descname">trib</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/bandstructure.html#HighSymmKpath.trib"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.trib" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
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