https://github.com/romerogroup/pyprocar
Tip revision: 892697b4c15da5cbbd09fb13726f82d246ae2b6f authored by Uthpala Herath on 14 April 2020, 20:41:07 UTC
Added feature to filter spin up and spin down bands in colinear spin calculations
Added feature to filter spin up and spin down bands in colinear spin calculations
Tip revision: 892697b
kpath.html
<!DOCTYPE html>
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
<head>
<meta charset="utf-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Generating a k-path — PyProcar 3.6 documentation</title>
<script type="text/javascript" src="_static/js/modernizr.min.js"></script>
<script type="text/javascript" id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
<script src="_static/jquery.js"></script>
<script src="_static/underscore.js"></script>
<script src="_static/doctools.js"></script>
<script src="_static/language_data.js"></script>
<script async="async" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
<script type="text/javascript" src="_static/js/theme.js"></script>
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
<link rel="next" title="Repair" href="repair.html" />
<link rel="prev" title="Tutorials" href="tutorials.html" />
</head>
<body class="wy-body-for-nav">
<div class="wy-grid-for-nav">
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-scroll">
<div class="wy-side-nav-search" >
<a href="index.html" class="icon icon-home"> PyProcar
</a>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
<input type="text" name="q" placeholder="Search docs" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
</div>
</div>
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
<ul class="current">
<li class="toctree-l1"><a class="reference internal" href="installation.html">Installation</a></li>
<li class="toctree-l1"><a class="reference internal" href="contributors.html">Contributors</a></li>
<li class="toctree-l1"><a class="reference internal" href="cite.html">How to cite</a></li>
<li class="toctree-l1 current"><a class="reference internal" href="tutorials.html">Tutorials</a><ul class="current">
<li class="toctree-l2 current"><a class="current reference internal" href="#">Generating a k-path</a></li>
<li class="toctree-l2"><a class="reference internal" href="repair.html">Repair</a></li>
<li class="toctree-l2"><a class="reference internal" href="kmesh.html">k-mesh generator</a></li>
<li class="toctree-l2"><a class="reference internal" href="bands.html">Band structure</a></li>
<li class="toctree-l2"><a class="reference internal" href="2Dspin.html">2D spin-texture</a></li>
<li class="toctree-l2"><a class="reference internal" href="3Dspin.html">3D Fermi surface</a></li>
<li class="toctree-l2"><a class="reference internal" href="filter.html">Filtering data</a></li>
<li class="toctree-l2"><a class="reference internal" href="comparebands.html">Compare bands</a></li>
<li class="toctree-l2"><a class="reference internal" href="cat.html">Concatenating multiple calculations</a></li>
<li class="toctree-l2"><a class="reference internal" href="unfold.html">Band unfolding</a></li>
</ul>
</li>
</ul>
</div>
</div>
</nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
<nav class="wy-nav-top" aria-label="top navigation">
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="index.html">PyProcar</a>
</nav>
<div class="wy-nav-content">
<div class="rst-content">
<div role="navigation" aria-label="breadcrumbs navigation">
<ul class="wy-breadcrumbs">
<li><a href="index.html">Docs</a> »</li>
<li><a href="tutorials.html">Tutorials</a> »</li>
<li>Generating a k-path</li>
<li class="wy-breadcrumbs-aside">
<a href="_sources/kpath.rst.txt" rel="nofollow"> View page source</a>
</li>
</ul>
<hr/>
</div>
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
<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">outfile</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>
</div>
<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="s1">'KPOINTS'</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>or using the default options, a POSCAR would suffice:</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>
</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>
</div>
<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=None, outfile='KPOINTS', grid_size=40, with_time_reversal=True, recipe='hpkot', threshold=1e-07, symprec=1e-05, angle_tolerence=-1.0, 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>
</dd></dl>
</div>
</div>
</div>
<footer>
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
<a href="repair.html" class="btn btn-neutral float-right" title="Repair" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
<a href="tutorials.html" class="btn btn-neutral float-left" title="Tutorials" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
</div>
<hr/>
<div role="contentinfo">
<p>
© Copyright 2019, Uthpala Herath
</p>
</div>
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/rtfd/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
</footer>
</div>
</div>
</section>
</div>
<script type="text/javascript">
jQuery(function () {
SphinxRtdTheme.Navigation.enable(true);
});
</script>
</body>
</html>