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
kmesh.html
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<div class="section" id="k-mesh-generator">
<span id="labelkmesh"></span><h1>k-mesh generator<a class="headerlink" href="#k-mesh-generator" title="Permalink to this headline">¶</a></h1>
<p>This utility can be used to generate a 2D <span class="math notranslate nohighlight">\(k\)</span>-mesh centered at a given <span class="math notranslate nohighlight">\(k\)</span>-point and in a given <span class="math notranslate nohighlight">\(k\)</span>-plane. This is particularly useful in computing 2D spin-textures and plotting 2D Fermi-surfaces. For example, the following command creates a 2D <span class="math notranslate nohighlight">\(k_{x}\)</span>-<span class="math notranslate nohighlight">\(k_{y}\)</span> -mesh centered at the <span class="math notranslate nohighlight">\(\Gamma\)</span> point (<span class="math notranslate nohighlight">\(k_{z}= 0\)</span>) ranging from coordinates (-0.5, -0.5, 0.0) to (0.5, 0.5, 0.0) with 5 grids in the x direction and 7 grids in the y direction:</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">generate2dkmesh</span><span class="p">(</span><span class="n">x1</span><span class="p">,</span><span class="n">y1</span><span class="p">,</span><span class="n">x2</span><span class="p">,</span><span class="n">y2</span><span class="p">,</span><span class="n">z</span><span class="p">,</span><span class="n">num_grids_x</span><span class="p">,</span><span class="n">num_grids_y</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">generate2dkmesh</span><span class="p">(</span><span class="o">-</span><span class="mf">0.5</span><span class="p">,</span><span class="o">-</span><span class="mf">0.5</span><span class="p">,</span><span class="mf">0.5</span><span class="p">,</span><span class="mf">0.5</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">5</span><span class="p">,</span><span class="mi">7</span><span class="p">)</span>
</pre></div>
</div>
<p>This information is automatically written to a KPOINTS file.</p>
<span class="target" id="module-pyprocar.scriptKmesh2D"></span><dl class="function">
<dt id="pyprocar.scriptKmesh2D.generate2dkmesh">
<code class="sig-prename descclassname">pyprocar.scriptKmesh2D.</code><code class="sig-name descname">generate2dkmesh</code><span class="sig-paren">(</span><em class="sig-param">x1</em>, <em class="sig-param">y1</em>, <em class="sig-param">x2</em>, <em class="sig-param">y2</em>, <em class="sig-param">z</em>, <em class="sig-param">nkx</em>, <em class="sig-param">nky</em><span class="sig-paren">)</span><a class="headerlink" href="#pyprocar.scriptKmesh2D.generate2dkmesh" title="Permalink to this definition">¶</a></dt>
<dd><p>This module generates a KPOINTS mesh file for 2D plotting.</p>
</dd></dl>
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