https://github.com/romerogroup/pyprocar
Tip revision: 5a01c23f18b65742af81b9498ee0538a274e6fe3 authored by lllangWV on 01 April 2023, 16:25:08 UTC
Fermi surface refactor
Fermi surface refactor
Tip revision: 5a01c23
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<section id="pyprocar">
<h1>PyProcar<a class="headerlink" href="#pyprocar" title="Permalink to this heading">#</a></h1>
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<h3>Pre- and Post- processing of Density Functional Theory Codes</h2>
<a href="./examples/index.html"><center><img src="_static/images/welcome.png" alt="pyprocar" width="75%"/></a>
</div><p>PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations.
PyProcar provides a set of functions that manage data from the PROCAR format obtained from various DFT codes.
Basically, the PROCAR file is a projection of the Kohn-Sham states over atomic orbitals.
That projection is performed to every <span class="math notranslate nohighlight">\(k\)</span>-point in the considered mesh, every energy band and every atom.
PyProcar is capable of performing a multitude of tasks including plotting plain and spin/atom/orbital projected band structures and
Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding bands of a super cell, comparing band structures from multiple DFT calculations,
plotting partial density of states and generating a <span class="math notranslate nohighlight">\(k\)</span>-path for a given crystal structure.</p>
<p>Currently supports:</p>
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<li><p>VASP</p></li>
<li><p>Quantum Espresso</p></li>
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