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<div class="section" id="module-pymatgen.io.abinit.calculations">
<span id="pymatgen-io-abinit-calculations-module"></span><h1>pymatgen.io.abinit.calculations module<a class="headerlink" href="#module-pymatgen.io.abinit.calculations" title="Permalink to this headline">¶</a></h1>
<p>Factory functions producing ABINIT Works.
Works are packed together in a flow. A flow can be ran using abirun (abipy)
Entry points for client code (high-level interface)</p>
<dl class="function">
<dt id="pymatgen.io.abinit.calculations.g0w0_extended_work">
<code class="descname">g0w0_extended_work</code><span class="sig-paren">(</span><em>structure, pseudos, kppa, nscf_nband, ecuteps, ecutsigx, scf_nband, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', response_models=['godby'], charge=0.0, inclvkb=2, scr_nband=None, sigma_nband=None, workdir=None, manager=None, gamma=True, nksmall=20, work_class=None, **extra_abivars</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/abinit/calculations.html#g0w0_extended_work"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.calculations.g0w0_extended_work" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a <code class="xref py py-class docutils literal notranslate"><span class="pre">Work</span></code> object that performs G0W0 calculations for the given the material.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Pymatgen structure.</p></li>
<li><p><strong>pseudos</strong> – List of <cite>Pseudo</cite> objects.</p></li>
<li><p><strong>Defines the sampling used for the SCF run.</strong> (<em>scf</em>) – </p></li>
<li><p><strong>nscf_nband</strong> – Number of bands included in the NSCF run.</p></li>
<li><p><strong>ecuteps</strong> – Cutoff energy [Ha] for the screening matrix.</p></li>
<li><p><strong>ecutsigx</strong> – Cutoff energy [Ha] for the exchange part of the self-energy.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>ppmodel</strong> – Plasmonpole technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for solving of the SCF cycle.</p></li>
<li><p><strong>inclvkb</strong> – Treatment of the dipole matrix elements (see abinit variable).</p></li>
<li><p><strong>scr_nband</strong> – Number of bands used to compute the screening (default is nscf_nband)</p></li>
<li><p><strong>sigma_nband</strong> – Number of bands used to compute the self-energy (default is nscf_nband)</p></li>
<li><p><strong>workdir</strong> – Working directory.</p></li>
<li><p><strong>manager</strong> – <code class="xref py py-class docutils literal notranslate"><span class="pre">TaskManager</span></code> instance.</p></li>
<li><p><strong>nksamll</strong> – if not None, a DFT bandstucture calculation will be added after the sc run</p></li>
<li><p><strong>extra_abivars</strong> – Dictionary with extra variables passed to ABINIT.</p></li>
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