https://github.com/romerogroup/pyprocar
Revision e5149c529e11d44cd206d323df17f7759cf21f8a authored by Uthpala Herath on 24 February 2020, 16:59:40 UTC, committed by Uthpala Herath on 24 February 2020, 16:59:40 UTC
1 parent d45d056
Tip revision: e5149c529e11d44cd206d323df17f7759cf21f8a authored by Uthpala Herath on 24 February 2020, 16:59:40 UTC
Fixed band unfolding bug
Fixed band unfolding bug
Tip revision: e5149c5
kpath.html
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<div class="section" id="generating-a-k-path">
<h1>Generating a k-path<a class="headerlink" href="#generating-a-k-path" title="Permalink to this headline">¶</a></h1>
<p>In order to plot a band structure, one must define a set of <span class="math notranslate nohighlight">\(k\)</span>-points following a desired <span class="math notranslate nohighlight">\(k\)</span>-path in momentum space. PyProcar’s <span class="math notranslate nohighlight">\(k\)</span>-path generation utility enables a the user to automatically generate a suitable and sufficient <span class="math notranslate nohighlight">\(k\)</span>-path given the crystal structure, typically read from the POSCAR file.</p>
<p>General format:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pyprocar</span><span class="o">.</span><span class="n">kpath</span><span class="p">(</span><span class="n">infile</span><span class="p">,</span> <span class="n">grid</span><span class="o">-</span><span class="n">size</span><span class="p">,</span> <span class="k">with</span><span class="o">-</span><span class="n">time</span><span class="o">-</span><span class="n">reversal</span><span class="p">,</span> <span class="n">recipe</span><span class="p">,</span> <span class="n">threshold</span><span class="p">,</span> <span class="n">symprec</span><span class="p">,</span> <span class="n">angle</span><span class="o">-</span><span class="n">tolerance</span><span class="p">,</span><span class="n">supercell_matrix</span><span class="p">)</span>
</pre></div>
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<p>Usage:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pyprocar</span><span class="o">.</span><span class="n">kpath</span><span class="p">(</span><span class="s1">'POSCAR'</span><span class="p">,</span><span class="mi">40</span><span class="p">,</span><span class="kc">True</span><span class="p">,</span><span class="s1">'hpkot'</span><span class="p">,</span><span class="mf">1e-07</span><span class="p">,</span><span class="mf">1e-05</span><span class="p">,</span><span class="o">-</span><span class="mf">1.0</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">eye</span><span class="p">(</span><span class="mi">3</span><span class="p">))</span>
</pre></div>
</div>
<p>This information is automatically written to a KPOINTS file.</p>
<p>More details regarding these parameters can be found in the <a class="reference external" href="https://seekpath.readthedocs.io/en/latest/module_guide/index.html">SeeK-path manual</a>.
The <span class="math notranslate nohighlight">\(k\)</span>-path generation utility within PyProcar is based on the Python library <strong>seekpath</strong> developed by Hinuma et al:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Computational Materials Science 128 (2017) 140–184.doi:10.1016/j.commatsci.2016.10.015.
</pre></div>
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<span class="target" id="module-pyprocar.scriptKpath"></span><dl class="function">
<dt id="pyprocar.scriptKpath.kpath">
<code class="sig-prename descclassname">pyprocar.scriptKpath.</code><code class="sig-name descname">kpath</code><span class="sig-paren">(</span><em class="sig-param">infile, grid_size, with_time_reversal, recipe, threshold, symprec, angle_tolerence, supercell_matrix=array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])</em><span class="sig-paren">)</span><a class="headerlink" href="#pyprocar.scriptKpath.kpath" title="Permalink to this definition">¶</a></dt>
<dd><p>This module creates a KPOINTS file for band structure plotting.</p>
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