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<div class="section" id="module-pymatgen.io.vasp.outputs">
<span id="pymatgen-io-vasp-outputs-module"></span><h1>pymatgen.io.vasp.outputs module<a class="headerlink" href="#module-pymatgen.io.vasp.outputs" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.BSVasprun">
<em class="property">class </em><code class="descname">BSVasprun</code><span class="sig-paren">(</span><em>filename</em>, <em>parse_projected_eigen=False</em>, <em>parse_potcar_file=False</em>, <em>occu_tol=1e-08</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#BSVasprun"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.outputs.Vasprun</span></code></a></p>
<p>A highly optimized version of Vasprun that parses only eigenvalues for
bandstructures. All other properties like structures, parameters,
etc. are ignored.</p>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.BSVasprun.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#BSVasprun.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Json-serializable dict representation.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Chgcar">
<em class="property">class </em><code class="descname">Chgcar</code><span class="sig-paren">(</span><em>poscar</em>, <em>data</em>, <em>data_aug=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Chgcar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.outputs.VolumetricData</span></code></a></p>
<p>Simple object for reading a CHGCAR file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>poscar</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><em>Poscar</em></a>) – Poscar object containing structure.</p></li>
<li><p><strong>data</strong> – Actual data.</p></li>
</ul>
</dd>
</dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.outputs.Chgcar.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Chgcar.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Chgcar.net_magnetization">
<code class="descname">net_magnetization</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.net_magnetization" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Dynmat">
<em class="property">class </em><code class="descname">Dynmat</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Dynmat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Object for reading a DYNMAT file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> – Name of file containing DYNMAT.</p>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Dynmat.data">
<code class="descname">data</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.data" title="Permalink to this definition">¶</a></dt>
<dd><p>A nested dict containing the DYNMAT data of the form::
[atom <int>][disp <int>][‘dispvec’] =</p>
<blockquote>
<div><p>displacement vector (part of first line in dynmat block, e.g. “0.01 0 0”)</p>
</div></blockquote>
<dl class="simple">
<dt>[atom <int>][disp <int>][‘dynmat’] =</dt><dd><p><list> list of dynmat lines for this atom and this displacement</p>
</dd>
</dl>
</dd></dl>
<p>Authors: Patrick Huck</p>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies">
<code class="descname">get_phonon_frequencies</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Dynmat.get_phonon_frequencies"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Permalink to this definition">¶</a></dt>
<dd><p>calculate phonon frequencies</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Dynmat.masses">
<code class="descname">masses</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.masses" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the list of atomic masses</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Dynmat.natoms">
<code class="descname">natoms</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.natoms" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the number of atoms</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Dynmat.ndisps">
<code class="descname">ndisps</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.ndisps" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the number of displacements</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Dynmat.nspecs">
<code class="descname">nspecs</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.nspecs" title="Permalink to this definition">¶</a></dt>
<dd><p>returns the number of species</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Locpot">
<em class="property">class </em><code class="descname">Locpot</code><span class="sig-paren">(</span><em>poscar</em>, <em>data</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Locpot"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.outputs.VolumetricData</span></code></a></p>
<p>Simple object for reading a LOCPOT file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>poscar</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><em>Poscar</em></a>) – Poscar object containing structure.</p></li>
<li><p><strong>data</strong> – Actual data.</p></li>
</ul>
</dd>
</dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.outputs.Locpot.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Locpot.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Oszicar">
<em class="property">class </em><code class="descname">Oszicar</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Oszicar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basic parser for an OSZICAR output from VASP. In general, while the
OSZICAR is useful for a quick look at the output from a VASP run, we
recommend that you use the Vasprun parser instead, which gives far richer
information about a run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename of file to parse</p>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Oszicar.electronic_steps">
<code class="descname">electronic_steps</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.electronic_steps" title="Permalink to this definition">¶</a></dt>
<dd><p>All electronic steps as a list of list of dict. e.g.,
[[{“rms”: 160.0, “E”: 4507.24605593, “dE”: 4507.2, “N”: 1,
“deps”: -17777.0, “ncg”: 16576}, …], [….]
where electronic_steps[index] refers the list of electronic steps
in one ionic_step, electronic_steps[index][subindex] refers to a
particular electronic step at subindex in ionic step at index. The
dict of properties depends on the type of VASP run, but in general,
“E”, “dE” and “rms” should be present in almost all runs.</p>
</dd></dl>
<dl class="attribute">
<dt>
<code class="descname">ionic_steps:</code></dt>
<dd><p>All ionic_steps as a list of dict, e.g.,
[{“dE”: -526.36, “E0”: -526.36024, “mag”: 0.0, “F”: -526.36024},
…]
This is the typical output from VASP at the end of each ionic step.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Oszicar.all_energies">
<code class="descname">all_energies</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.all_energies" title="Permalink to this definition">¶</a></dt>
<dd><p>Compilation of all energies from all electronic steps and ionic steps
as a tuple of list of energies, e.g.,
((4507.24605593, 143.824705755, -512.073149912, …), …)</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Oszicar.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Oszicar.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Oszicar.final_energy">
<code class="descname">final_energy</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.final_energy" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Outcar">
<em class="property">class </em><code class="descname">Outcar</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parser for data in OUTCAR that is not available in Vasprun.xml</p>
<p>Note, this class works a bit differently than most of the other
VaspObjects, since the OUTCAR can be very different depending on which
“type of run” performed.</p>
<p>Creating the OUTCAR class with a filename reads “regular parameters” that
are always present.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – OUTCAR filename to parse.</p>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.magnetization">
<code class="descname">magnetization</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.magnetization" title="Permalink to this definition">¶</a></dt>
<dd><p>Magnetization on each ion as a tuple of dict, e.g.,
({“d”: 0.0, “p”: 0.003, “s”: 0.002, “tot”: 0.005}, … )
Note that this data is not always present. LORBIT must be set to some
other value than the default.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.chemical_shielding">
<code class="descname">chemical_shielding</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.chemical_shielding" title="Permalink to this definition">¶</a></dt>
<dd><p>chemical shielding on each ion as a dictionary with core and valence contributions</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor">
<code class="descname">unsym_cs_tensor</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor" title="Permalink to this definition">¶</a></dt>
<dd><p>Unsymmetrized chemical shielding tensor matrixes on each ion as a list.
e.g.,
[[[sigma11, sigma12, sigma13],</p>
<blockquote>
<div><blockquote>
<div><p>[sigma21, sigma22, sigma23],
[sigma31, sigma32, sigma33]],
…</p>
</div></blockquote>
<dl class="simple">
<dt>[[sigma11, sigma12, sigma13],</dt><dd><p>[sigma21, sigma22, sigma23],
[sigma31, sigma32, sigma33]]]</p>
</dd>
</dl>
</div></blockquote>
</dd></dl>
<dl class="attribute">
<dt>
<code class="descname">unsym_cs_tensor</code></dt>
<dt>
<code class="descname">G=0 contribution to chemical shielding. 2D rank 3 matrix</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.cs_core_contribution">
<code class="descname">cs_core_contribution</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="descname">Core contribution to chemical shielding. dict. e.g.,</code></dt>
<dt>
<code class="descname">{'Mg': -412.8, 'C': -200.5, 'O': -271.1}</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.efg">
<code class="descname">efg</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efg" title="Permalink to this definition">¶</a></dt>
<dd><p>Electric Field Gradient (EFG) tensor on each ion as a tuple of dict, e.g.,
({“cq”: 0.1, “eta”, 0.2, “nuclear_quadrupole_moment”: 0.3},</p>
<blockquote>
<div><p>{“cq”: 0.7, “eta”, 0.8, “nuclear_quadrupole_moment”: 0.9},
…)</p>
</div></blockquote>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.charge">
<code class="descname">charge</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.charge" title="Permalink to this definition">¶</a></dt>
<dd><p>Charge on each ion as a tuple of dict, e.g.,
({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)
Note that this data is not always present. LORBIT must be set to some
other value than the default.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.is_stopped">
<code class="descname">is_stopped</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.is_stopped" title="Permalink to this definition">¶</a></dt>
<dd><p>True if OUTCAR is from a stopped run (using STOPCAR, see Vasp Manual).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.run_stats">
<code class="descname">run_stats</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.run_stats" title="Permalink to this definition">¶</a></dt>
<dd><p>Various useful run stats as a dict including “System time (sec)”,
“Total CPU time used (sec)”, “Elapsed time (sec)”,
“Maximum memory used (kb)”, “Average memory used (kb)”,
“User time (sec)”.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.elastic_tensor">
<code class="descname">elastic_tensor</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.elastic_tensor" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="descname">Total elastic moduli (Kbar) is given in a 6x6 array matrix.</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.drift">
<code class="descname">drift</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.drift" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="descname">Total drift for each step in eV/Atom</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.ngf">
<code class="descname">ngf</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.ngf" title="Permalink to this definition">¶</a></dt>
<dt>
<code class="descname">Dimensions for the Augementation grid</code></dt>
<dd></dd></dl>
<dl class="simple">
<dt>..attribute: final_energy_contribs</dt><dd><p>Individual contributions to the total final energy as a dictionary.
Include contirbutions from keys, e.g.:
{‘DENC’: -505778.5184347, ‘EATOM’: 15561.06492564, ‘EBANDS’: -804.53201231,
‘EENTRO’: -0.08932659, ‘EXHF’: 0.0, ‘Ediel_sol’: 0.0,
‘PAW double counting’: 664.6726974100002, ‘PSCENC’: 742.48691646,
‘TEWEN’: 489742.86847338, ‘XCENC’: -169.64189814}</p>
</dd>
</dl>
<p>One can then call a specific reader depending on the type of run being
performed. These are currently: read_igpar(), read_lepsilon() and
read_lcalcpol(), read_core_state_eign(), read_avg_core_pot().</p>
<p>See the documentation of those methods for more documentation.</p>
<p>Authors: Rickard Armiento, Shyue Ping Ong</p>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Outcar.frequencies">
<code class="descname">frequencies</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.frequencies" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten">
<code class="descname">read_avg_core_poten</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_avg_core_poten"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Permalink to this definition">¶</a></dt>
<dd><p>Read the core potential at each ionic step.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>A list for each ionic step containing a list of the average core
potentials for each atom: [[avg core pot]].</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>The average core potential of the 2nd atom of the structure at the
last ionic step is: [-1][1]</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding">
<code class="descname">read_chemical_shielding</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_chemical_shielding"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core”
will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>List of chemical shieldings in the order of atoms from the OUTCAR. Maryland notation is adopted.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen">
<code class="descname">read_core_state_eigen</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_core_state_eigen"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Permalink to this definition">¶</a></dt>
<dd><p>Read the core state eigenenergies at each ionic step.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>[core state eig]}].
The core state eigenenergie list for each AO is over all ionic
step.</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>A list of dict over the atom such as [{“AO”</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>The core state eigenenergie of the 2s AO of the 6th atom of the
structure at the last ionic step is [5][“2s”][-1]</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_corrections">
<code class="descname">read_corrections</code><span class="sig-paren">(</span><em>reverse=True</em>, <em>terminate_on_match=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_corrections"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution">
<code class="descname">read_cs_core_contribution</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_cs_core_contribution"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the core contribution of NMR chemical shielding.</p>
<p>Returns:
G0 contribution matrix as list of list.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution">
<code class="descname">read_cs_g0_contribution</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_cs_g0_contribution"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the G0 contribution of NMR chemical shielding.</p>
<p>Returns:
G0 contribution matrix as list of list.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors">
<code class="descname">read_cs_raw_symmetrized_tensors</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_cs_raw_symmetrized_tensors"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the matrix form of NMR tensor before corrected to table.</p>
<p>Returns:
nsymmetrized tensors list in the order of atoms.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor">
<code class="descname">read_elastic_tensor</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_elastic_tensor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the elastic tensor data.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>6x6 array corresponding to the elastic tensor from the OUTCAR.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential">
<code class="descname">read_electrostatic_potential</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_electrostatic_potential"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Permalink to this definition">¶</a></dt>
<dd><p>Parses the eletrostatic potential for the last ionic step</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift">
<code class="descname">read_fermi_contact_shift</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_fermi_contact_shift"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Permalink to this definition">¶</a></dt>
<dd><p>output example:
Fermi contact (isotropic) hyperfine coupling parameter (MHz)
————————————————————-
ion A_pw A_1PS A_1AE A_1c A_tot
————————————————————-</p>
<blockquote>
<div><p>1 -0.002 -0.002 -0.051 0.000 -0.052
2 -0.002 -0.002 -0.051 0.000 -0.052
3 0.056 0.056 0.321 -0.048 0.321</p>
</div></blockquote>
<p>, which corresponds to
[[-0.002, -0.002, -0.051, 0.0, -0.052],</p>
<blockquote>
<div><p>[-0.002, -0.002, -0.051, 0.0, -0.052],
[0.056, 0.056, 0.321, -0.048, 0.321]] from ‘fch’ data</p>
</div></blockquote>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric">
<code class="descname">read_freq_dielectric</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_freq_dielectric"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Permalink to this definition">¶</a></dt>
<dd><p>Parses the frequency dependent dielectric function (obtained with
LOPTICS). Frequencies (in eV) are in self.frequencies, and dielectric
tensor function is given as self.dielectric_tensor_function.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_igpar">
<code class="descname">read_igpar</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_igpar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Permalink to this definition">¶</a></dt>
<dd><dl class="simple">
<dt>Renders accessible:</dt><dd><p>er_ev = e<r>_ev (dictionary with Spin.up/Spin.down as keys)
er_bp = e<r>_bp (dictionary with Spin.up/Spin.down as keys)
er_ev_tot = spin up + spin down summed
er_bp_tot = spin up + spin down summed
p_elc = spin up + spin down summed
p_ion = spin up + spin down summed</p>
</dd>
</dl>
<p>(See VASP section “LBERRY, IGPAR, NPPSTR, DIPOL tags” for info on
what these are).</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor">
<code class="descname">read_internal_strain_tensor</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_internal_strain_tensor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Permalink to this definition">¶</a></dt>
<dd><dl class="simple">
<dt>Reads the internal strain tensor and populates self.internal_strain_tensor with an array of voigt notation</dt><dd><p>tensors for each site.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_lcalcpol">
<code class="descname">read_lcalcpol</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_lcalcpol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon">
<code class="descname">read_lepsilon</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_lepsilon"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic">
<code class="descname">read_lepsilon_ionic</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_lepsilon_ionic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_neb">
<code class="descname">read_neb</code><span class="sig-paren">(</span><em>reverse=True</em>, <em>terminate_on_match=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_neb"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads NEB data. This only works with OUTCARs from both normal
VASP NEB calculations or from the CI NEB method implemented by
Henkelman et al.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>reverse</strong> (<em>bool</em>) – Read files in reverse. Defaults to false. Useful for
large files, esp OUTCARs, especially when used with
terminate_on_match. Defaults to True here since we usually
want only the final value.</p></li>
<li><p><strong>terminate_on_match</strong> (<em>bool</em>) – Whether to terminate when there is at
least one match in each key in pattern. Defaults to True here
since we usually want only the final value.</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Renders accessible:</dt><dd><p>tangent_force - Final tangent force.
energy - Final energy.
These can be accessed under Outcar.data[key]</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg">
<code class="descname">read_nmr_efg</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_nmr_efg"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the NMR Electric Field Gradient interpretted values.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Electric Field Gradient tensors as a list of dict in the order of atoms from OUTCAR.
Each dict key/value pair corresponds to a component of the tensors.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor">
<code class="descname">read_nmr_efg_tensor</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_nmr_efg_tensor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Permalink to this definition">¶</a></dt>
<dd><p>Parses the NMR Electric Field Gradient Raw Tensors</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>A list of Electric Field Gradient Tensors in the order of Atoms from OUTCAR</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_pattern">
<code class="descname">read_pattern</code><span class="sig-paren">(</span><em>patterns</em>, <em>reverse=False</em>, <em>terminate_on_match=False</em>, <em>postprocess=<class 'str'></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_pattern"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Permalink to this definition">¶</a></dt>
<dd><p>General pattern reading. Uses monty’s regrep method. Takes the same
arguments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>patterns</strong> (<em>dict</em>) – A dict of patterns, e.g.,
{“energy”: r”energy(sigma->0)s+=s+([d-.]+)”}.</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – Read files in reverse. Defaults to false. Useful for
large files, esp OUTCARs, especially when used with
terminate_on_match.</p></li>
<li><p><strong>terminate_on_match</strong> (<em>bool</em>) – Whether to terminate when there is at
least one match in each key in pattern.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Renders accessible:</dt><dd><p>Any attribute in patterns. For example,
{“energy”: r”energy(sigma->0)s+=s+([d-.]+)”} will set the
value of self.data[“energy”] = [[-1234], [-3453], …], to the
results from regex and postprocess. Note that the returned values
are lists of lists, because you can grep multiple items on one line.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor">
<code class="descname">read_piezo_tensor</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_piezo_tensor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse the piezo tensor data</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval">
<code class="descname">read_pseudo_zval</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_pseudo_zval"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Permalink to this definition">¶</a></dt>
<dd><p>Create pseudopotential ZVAL dictionary.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Outcar.read_table_pattern">
<code class="descname">read_table_pattern</code><span class="sig-paren">(</span><em>header_pattern</em>, <em>row_pattern</em>, <em>footer_pattern</em>, <em>postprocess=<class 'str'></em>, <em>attribute_name=None</em>, <em>last_one_only=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Outcar.read_table_pattern"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Permalink to this definition">¶</a></dt>
<dd><blockquote>
<div><p>Parse table-like data. A table composes of three parts: header,
main body, footer. All the data matches “row pattern” in the main body
will be returned.</p>
<dl class="simple">
<dt>Args:</dt><dd><dl class="simple">
<dt>header_pattern (str): The regular expression pattern matches the</dt><dd><p>table header. This pattern should match all the text
immediately before the main body of the table. For multiple
sections table match the text until the section of
interest. MULTILINE and DOTALL options are enforced, as a
result, the “.” meta-character will also match “</p>
</dd>
</dl>
</dd>
</dl>
</div></blockquote>
<dl>
<dt>” in this</dt><dd><blockquote>
<div><blockquote>
<div><p>section.</p>
</div></blockquote>
<dl class="simple">
<dt>row_pattern (str): The regular expression matches a single line in</dt><dd><p>the table. Capture interested field using regular expression
groups.</p>
</dd>
<dt>footer_pattern (str): The regular expression matches the end of the</dt><dd><p>table. E.g. a long dash line.</p>
</dd>
<dt>postprocess (callable): A post processing function to convert all</dt><dd><p>matches. Defaults to str, i.e., no change.</p>
</dd>
<dt>attribute_name (str): Name of this table. If present the parsed data</dt><dd><p>will be attached to “data. e.g. self.data[“efg”] = […]</p>
</dd>
<dt>last_one_only (bool): All the tables will be parsed, if this option</dt><dd><p>is set to True, only the last table will be returned. The
enclosing list will be removed. i.e. Only a single table will
be returned. Default to be True.</p>
</dd>
</dl>
</div></blockquote>
<dl class="simple">
<dt>Returns:</dt><dd><p>List of tables. 1) A table is a list of rows. 2) A row if either a list of
attribute values in case the the capturing group is defined without name in
row_pattern, or a dict in case that named capturing groups are defined by
row_pattern.</p>
</dd>
</dl>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Procar">
<em class="property">class </em><code class="descname">Procar</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Procar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Object for reading a PROCAR file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> – Name of file containing PROCAR.</p>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Procar.data">
<code class="descname">data</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.data" title="Permalink to this definition">¶</a></dt>
<dd><p>The PROCAR data of the form below. It should VASP uses 1-based indexing,
but all indices are converted to 0-based here.:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="p">{</span>
<span class="n">spin</span><span class="p">:</span> <span class="n">nd</span><span class="o">.</span><span class="n">array</span> <span class="n">accessed</span> <span class="k">with</span> <span class="p">(</span><span class="n">k</span><span class="o">-</span><span class="n">point</span> <span class="n">index</span><span class="p">,</span> <span class="n">band</span> <span class="n">index</span><span class="p">,</span>
<span class="n">ion</span> <span class="n">index</span><span class="p">,</span> <span class="n">orbital</span> <span class="n">index</span><span class="p">)</span>
<span class="p">}</span>
</pre></div>
</div>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Procar.weights">
<code class="descname">weights</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.weights" title="Permalink to this definition">¶</a></dt>
<dd><p>The weights associated with each k-point as an nd.array of lenght
nkpoints.</p>
</dd></dl>
<p>..attribute:: phase_factors</p>
<blockquote>
<div><p>Phase factors, where present (e.g. LORBIT = 12). A dict of the form:
{</p>
<blockquote>
<div><dl class="simple">
<dt>spin: complex nd.array accessed with (k-point index, band index,</dt><dd><p>ion index, orbital index)</p>
</dd>
</dl>
</div></blockquote>
<p>}</p>
</div></blockquote>
<p>..attribute:: nbands</p>
<blockquote>
<div><p>Number of bands</p>
</div></blockquote>
<p>..attribute:: nkpoints</p>
<blockquote>
<div><p>Number of k-points</p>
</div></blockquote>
<p>..attribute:: nions</p>
<blockquote>
<div><p>Number of ions</p>
</div></blockquote>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Procar.get_occupation">
<code class="descname">get_occupation</code><span class="sig-paren">(</span><em>atom_index</em>, <em>orbital</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Procar.get_occupation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the occupation for a particular orbital of a particular atom.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>atom_num</strong> (<em>int</em>) – Index of atom in the PROCAR. It should be noted
that VASP uses 1-based indexing for atoms, but this is
converted to 0-based indexing in this parser to be
consistent with representation of structures in pymatgen.</p></li>
<li><p><strong>orbital</strong> (<em>str</em>) – An orbital. If it is a single character, e.g., s,
p, d or f, the sum of all s-type, p-type, d-type or f-type
orbitals occupations are returned respectively. If it is a
specific orbital, e.g., px, dxy, etc., only the occupation
of that orbital is returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Sum occupation of orbital of atom.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.outputs.Procar.get_projection_on_elements">
<code class="descname">get_projection_on_elements</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Procar.get_projection_on_elements"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Permalink to this definition">¶</a></dt>
<dd><p>Method returning a dictionary of projections on elements.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>[k index][b index][{Element:values}]]</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>a dictionary in the {Spin.up</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="exception">
<dt id="pymatgen.io.vasp.outputs.UnconvergedVASPWarning">
<em class="property">exception </em><code class="descname">UnconvergedVASPWarning</code><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#UnconvergedVASPWarning"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Warning</span></code></p>
<p>Warning for unconverged vasp run.</p>
</dd></dl>
<dl class="exception">
<dt id="pymatgen.io.vasp.outputs.VaspParserError">
<em class="property">exception </em><code class="descname">VaspParserError</code><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#VaspParserError"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParserError" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for VASP parsing.</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.outputs.Vasprun">
<em class="property">class </em><code class="descname">Vasprun</code><span class="sig-paren">(</span><em>filename</em>, <em>ionic_step_skip=None</em>, <em>ionic_step_offset=0</em>, <em>parse_dos=True</em>, <em>parse_eigen=True</em>, <em>parse_projected_eigen=False</em>, <em>parse_potcar_file=True</em>, <em>occu_tol=1e-08</em>, <em>exception_on_bad_xml=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/outputs.html#Vasprun"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Vastly improved cElementTree-based parser for vasprun.xml files. Uses
iterparse to support incremental parsing of large files.
Speedup over Dom is at least 2x for smallish files (~1Mb) to orders of
magnitude for larger files (~10Mb).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>str</em>) – Filename to parse</p></li>
<li><p><strong>ionic_step_skip</strong> (<em>int</em>) – If ionic_step_skip is a number > 1,
only every ionic_step_skip ionic steps will be read for
structure and energies. This is very useful if you are parsing
very large vasprun.xml files and you are not interested in every
single ionic step. Note that the final energies may not be the
actual final energy in the vasprun.</p></li>
<li><p><strong>ionic_step_offset</strong> (<em>int</em>) – Used together with ionic_step_skip. If set,
the first ionic step read will be offset by the amount of
ionic_step_offset. For example, if you want to start reading
every 10th structure but only from the 3rd structure onwards,
set ionic_step_skip to 10 and ionic_step_offset to 3. Main use
case is when doing statistical structure analysis with
extremely long time scale multiple VASP calculations of
varying numbers of steps.</p></li>
<li><p><strong>parse_dos</strong> (<em>bool</em>) – Whether to parse the dos. Defaults to True. Set
to False to shave off significant time from the parsing if you
are not interested in getting those data.</p></li>
<li><p><strong>parse_eigen</strong> (<em>bool</em>) – Whether to parse the eigenvalues. Defaults to
True. Set to False to shave off significant time from the
parsing if you are not interested in getting those data.</p></li>
<li><p><strong>parse_projected_eigen</strong> (<em>bool</em>) – Whether to parse the projected
eigenvalues. Defaults to False. Set to True to obtain projected
eigenvalues. <strong>Note that this can take an extreme amount of time
and memory.</strong> So use this wisely.</p></li>
<li><p><strong>parse_potcar_file</strong> (<em>bool/str</em>) – <p>Whether to parse the potcar file to read
the potcar hashes for the potcar_spec attribute. Defaults to True,
where no hashes will be determined and the potcar_spec dictionaries
will read {“symbol”: ElSymbol, “hash”: None}. By Default, looks in
the same directory as the vasprun.xml, with same extensions as</p>
<blockquote>
<div><p>Vasprun.xml. If a string is provided, looks at that filepath.</p>
</div></blockquote>
</p></li>
<li><p><strong>occu_tol</strong> (<em>float</em>) – Sets the minimum tol for the determination of the
vbm and cbm. Usually the default of 1e-8 works well enough,
but there may be pathological cases.</p></li>
<li><p><strong>exception_on_bad_xml</strong> (<em>bool</em>) – Whether to throw a ParseException if a
malformed XML is detected. Default to True, which ensures only
proper vasprun.xml are parsed. You can set to False if you want
partial results (e.g., if you are monitoring a calculation during a
run), but use the results with care. A warning is issued.</p></li>
</ul>
</dd>
</dl>
<p><strong>Vasp results</strong></p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.ionic_steps">
<code class="descname">ionic_steps</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps" title="Permalink to this definition">¶</a></dt>
<dd><p>All ionic steps in the run as a list of
{“structure”: structure at end of run,
“electronic_steps”: {All electronic step data in vasprun file},
“stresses”: stress matrix}</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.structures">
<code class="descname">structures</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.structures" title="Permalink to this definition">¶</a></dt>
<dd><p>List of Structure objects for the structure at each ionic step.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.tdos">
<code class="descname">tdos</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.tdos" title="Permalink to this definition">¶</a></dt>
<dd><p>Total dos calculated at the end of run.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.idos">
<code class="descname">idos</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.idos" title="Permalink to this definition">¶</a></dt>
<dd><p>Integrated dos calculated at the end of run.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.pdos">
<code class="descname">pdos</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.pdos" title="Permalink to this definition">¶</a></dt>
<dd><p>List of list of PDos objects. Access as pdos[atomindex][orbitalindex]</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.efermi">
<code class="descname">efermi</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.efermi" title="Permalink to this definition">¶</a></dt>
<dd><p>Fermi energy</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.eigenvalues">
<code class="descname">eigenvalues</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalues" title="Permalink to this definition">¶</a></dt>
<dd><p>Available only if parse_eigen=True. Final eigenvalues as a dict of
{(spin, kpoint index):[[eigenvalue, occu]]}.
This representation is based on actual ordering in VASP and is meant as
an intermediate representation to be converted into proper objects. The
kpoint index is 0-based (unlike the 1-based indexing in VASP).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues">
<code class="descname">projected_eigenvalues</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues" title="Permalink to this definition">¶</a></dt>
<dd><p>Final projected eigenvalues as a dict of {spin: nd-array}. To access
a particular value, you need to do
Vasprun.projected_eigenvalues[spin][kpoint index][band index][atom index][orbital_index]
This representation is based on actual ordering in VASP and is meant as
an intermediate representation to be converted into proper objects. The
kpoint, band and atom indices are 0-based (unlike the 1-based indexing
in VASP).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.dielectric">
<code class="descname">dielectric</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric" title="Permalink to this definition">¶</a></dt>
<dd><p>The real and imaginary part of the dielectric constant (e.g., computed
by RPA) in function of the energy (frequency). Optical properties (e.g.
absorption coefficient) can be obtained through this.
The data is given as a tuple of 3 values containing each of them
the energy, the real part tensor, and the imaginary part tensor
([energies],[[real_partxx,real_partyy,real_partzz,real_partxy,
real_partyz,real_partxz]],[[imag_partxx,imag_partyy,imag_partzz,
imag_partxy, imag_partyz, imag_partxz]])</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.other_dielectric">
<code class="descname">other_dielectric</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.other_dielectric" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary, with the tag comment as key, containing other variants of
the real and imaginary part of the dielectric constant (e.g., computed
by RPA) in function of the energy (frequency). Optical properties (e.g.
absorption coefficient) can be obtained through this.
The data is given as a tuple of 3 values containing each of them
the energy, the real part tensor, and the imaginary part tensor
([energies],[[real_partxx,real_partyy,real_partzz,real_partxy,
real_partyz,real_partxz]],[[imag_partxx,imag_partyy,imag_partzz,
imag_partxy, imag_partyz, imag_partxz]])</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.epsilon_static">
<code class="descname">epsilon_static</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_static" title="Permalink to this definition">¶</a></dt>
<dd><p>The static part of the dielectric constant. Present when it’s a DFPT run
(LEPSILON=TRUE)</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.epsilon_static_wolfe">
<code class="descname">epsilon_static_wolfe</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_static_wolfe" title="Permalink to this definition">¶</a></dt>
<dd><p>The static part of the dielectric constant without any local field
effects. Present when it’s a DFPT run (LEPSILON=TRUE)</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic">
<code class="descname">epsilon_ionic</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic" title="Permalink to this definition">¶</a></dt>
<dd><p>The ionic part of the static dielectric constant. Present when it’s a
DFPT run (LEPSILON=TRUE) and IBRION=5, 6, 7 or 8</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.nionic_steps">
<code class="descname">nionic_steps</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.nionic_steps" title="Permalink to this definition">¶</a></dt>
<dd><p>The total number of ionic steps. This number is always equal
to the total number of steps in the actual run even if
ionic_step_skip is used.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.force_constants">
<code class="descname">force_constants</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.force_constants" title="Permalink to this definition">¶</a></dt>
<dd><p>Force constants computed in phonon DFPT run(IBRION = 8).
The data is a 4D numpy array of shape (natoms, natoms, 3, 3).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals">
<code class="descname">normalmode_eigenvals</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals" title="Permalink to this definition">¶</a></dt>
<dd><p>Normal mode frequencies.
1D numpy array of size 3*natoms.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs">
<code class="descname">normalmode_eigenvecs</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs" title="Permalink to this definition">¶</a></dt>
<dd><p>Normal mode eigen vectors.
3D numpy array of shape (3*natoms, natoms, 3).</p>
</dd></dl>
<p><strong>Vasp inputs</strong></p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object for parameters specified in INCAR file.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.parameters">
<code class="descname">parameters</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.parameters" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object with parameters that vasp actually used, including all
defaults.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Kpoints object for KPOINTS specified in run.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.outputs.Vasprun.actual_kpoints">
<code class="descname">actual_kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>List of actual kpoints, e.g.,