https://github.com/romerogroup/pyprocar
Tip revision: 30ad51f75609c1eac2798464f3b10e7f77848717 authored by uthpalah on 26 June 2019, 20:20:19 UTC
bug fixes in band unfolding
bug fixes in band unfolding
Tip revision: 30ad51f
comparebands.html
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<div class="section" id="compare-bands">
<h1>Compare bands<a class="headerlink" href="#compare-bands" title="Permalink to this headline">ΒΆ</a></h1>
<p>This module is useful to compare different bands from different materials on the same band 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. The <code class="docutils literal notranslate"><span class="pre">bandscompare()</span></code> function contains all the parameters that are used in the <code class="docutils literal notranslate"><span class="pre">bandsplot()</span></code> along with an added feature of displaying a <code class="docutils literal notranslate"><span class="pre">legend</span></code> to help differentiate between the two different band structures. Different <code class="docutils literal notranslate"><span class="pre">marker</span></code> styles can be used as well.</p>
<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">bandscompare</span><span class="p">(</span><span class="s1">'PROCAR1'</span><span class="p">,</span><span class="s1">'PROCAR2'</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">outcar2</span><span class="o">=</span><span class="s1">'OUTCAR2'</span><span class="p">,</span><span class="n">cmap</span><span class="o">=</span><span class="s1">'jet'</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">marker</span><span class="o">=</span><span class="s1">'*'</span><span class="p">,</span><span class="n">marker2</span><span class="o">=</span><span class="s1">'-.'</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">kpointsfile</span><span class="o">=</span><span class="s1">'KPOINTS'</span><span class="p">,</span><span class="n">legend</span><span class="o">=</span><span class="s1">'PRO1'</span><span class="p">,</span><span class="n">legend2</span><span class="o">=</span><span class="s1">'PRO2'</span><span class="p">)</span>
</pre></div>
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<p>A similar approch could be used for other modes of band plots.</p>
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