https://github.com/romerogroup/pyprocar
Tip revision: b0826f60146c0159ef8c6ac545cb9aa28b3be3d8 authored by Uthpala Herath on 28 July 2020, 08:27:58 UTC
Updated lobsterparse.py
Updated lobsterparse.py
Tip revision: b0826f6
comparebands.html
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<div class="section" id="compare-bands">
<span id="labelbandscompare"></span><h1>Compare bands<a class="headerlink" href="#compare-bands" title="Permalink to this headline">ΒΆ</a></h1>
<p>This module is useful to compare bands from different materials on the same band structure plot. The bands are plotted for the same <span class="math notranslate nohighlight">\(k\)</span>-path in order to have a meaningful comparison but they do not need to have the same number of <span class="math notranslate nohighlight">\(k\)</span>-points in each interval.
This is acheived by setting <code class="docutils literal notranslate"><span class="pre">show=False</span></code> in pyprocar.bandsplot for the first plot so that the figure is not cleared when show() is called. Any number of different modes of plots can be plot on the same figure with this function. The <code class="docutils literal notranslate"><span class="pre">savefig</span></code> parameter can be used to save the figure if required.</p>
<p>Usage:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">fig</span><span class="p">,</span> <span class="n">ax</span> <span class="o">=</span> <span class="n">pyprocar</span><span class="o">.</span><span class="n">bandsplot</span><span class="p">(</span><span class="n">mode</span><span class="o">=</span><span class="s1">'parametric'</span><span class="p">,</span><span class="n">elimit</span><span class="o">=</span><span class="p">[</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">],</span><span class="n">code</span><span class="o">=</span><span class="s1">'elk'</span><span class="p">,</span><span class="n">orbitals</span><span class="o">=</span><span class="p">[</span><span class="mi">4</span><span class="p">,</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">,</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">],</span> <span class="n">show</span><span class="o">=</span><span class="kc">False</span><span class="p">)</span>
<span class="n">pyprocar</span><span class="o">.</span><span class="n">bandsplot</span><span class="p">(</span><span class="s1">'PROCAR1'</span><span class="p">,</span><span class="n">kpointsfile</span><span class="o">=</span><span class="s1">'KPOINTS1'</span><span class="p">,</span><span class="n">outcar</span><span class="o">=</span><span class="s1">'OUTCAR1'</span><span class="p">,</span><span class="n">mode</span><span class="o">=</span><span class="s1">'plain'</span><span class="p">,</span><span class="n">elimit</span><span class="o">=</span><span class="p">[</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">],</span><span class="n">code</span><span class="o">=</span><span class="s1">'vasp'</span><span class="p">,</span><span class="n">color</span><span class="o">=</span><span class="s1">'k'</span><span class="p">,</span><span class="n">ax</span><span class="o">=</span><span class="n">ax</span><span class="p">)</span>
</pre></div>
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<p>The above command plots the figure displayed below. The black bands are plain bands of <span class="math notranslate nohighlight">\(SrVO_3\)</span> calculated from VASP and the jet colormap is d orbital projected bands of the same material calculated from Elk.</p>
<img alt="_images/ElkvsVASP.png" src="_images/ElkvsVASP.png" />
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