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<div class="section" id="module-pymatgen.io.vasp.inputs">
<span id="pymatgen-io-vasp-inputs-module"></span><h1>pymatgen.io.vasp.inputs module<a class="headerlink" href="#module-pymatgen.io.vasp.inputs" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Incar">
<em class="property">class </em><code class="descname">Incar</code><span class="sig-paren">(</span><em>params=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>INCAR object for reading and writing INCAR files. Essentially consists of
a dictionary with some helper functions</p>
<p>Creates an Incar object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em>) – A set of input parameters as a dictionary.</p>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Incar.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/inputs.html#Incar.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Incar.diff">
<code class="descname">diff</code><span class="sig-paren">(</span><em>other</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.diff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Permalink to this definition">¶</a></dt>
<dd><p>Diff function for Incar. Compares two Incars and indicates which
parameters are the same and which are not. Useful for checking whether
two runs were done using the same parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><em>Incar</em></a>) – The other Incar object to compare to.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>{“Same” : parameters_that_are_the_same,
“Different”: parameters_that_are_different}
Note that the parameters are return as full dictionaries of values.
E.g. {“ISIF”:3}</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>Dict of the following format</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.inputs.Incar.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Incar.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/inputs.html#Incar.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads an Incar object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename for file</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Incar object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Incar.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>string</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads an Incar object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – Incar string</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Incar object</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Incar.get_string">
<code class="descname">get_string</code><span class="sig-paren">(</span><em>sort_keys=False</em>, <em>pretty=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.get_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a string representation of the INCAR. The reason why this
method is different from the __str__ method is to provide options for
pretty printing.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>sort_keys</strong> (<em>bool</em>) – Set to True to sort the INCAR parameters
alphabetically. Defaults to False.</p></li>
<li><p><strong>pretty</strong> (<em>bool</em>) – Set to True for pretty aligned output. Defaults
to False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Incar.proc_val">
<em class="property">static </em><code class="descname">proc_val</code><span class="sig-paren">(</span><em>key</em>, <em>val</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.proc_val"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Permalink to this definition">¶</a></dt>
<dd><p>Static helper method to convert INCAR parameters to proper types, e.g.,
integers, floats, lists, etc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>key</strong> – INCAR parameter key</p></li>
<li><p><strong>val</strong> – Actual value of INCAR parameter.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Incar.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Incar.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Write Incar to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – filename to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Kpoints">
<em class="property">class </em><code class="descname">Kpoints</code><span class="sig-paren">(</span><em>comment='Default gamma'</em>, <em>num_kpts=0</em>, <em>style=<Kpoints_supported_modes.Gamma: 1></em>, <em>kpts=((1</em>, <em>1</em>, <em>1)</em>, <em>)</em>, <em>kpts_shift=(0</em>, <em>0</em>, <em>0)</em>, <em>kpts_weights=None</em>, <em>coord_type=None</em>, <em>labels=None</em>, <em>tet_number=0</em>, <em>tet_weight=0</em>, <em>tet_connections=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" 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>KPOINT reader/writer.</p>
<p>Highly flexible constructor for Kpoints object. The flexibility comes
at the cost of usability and in general, it is recommended that you use
the default constructor only if you know exactly what you are doing and
requires the flexibility. For most usage cases, the three automatic
schemes can be constructed far more easily using the convenience static
constructors (automatic, gamma_automatic, monkhorst_automatic) and it
is recommended that you use those.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>comment</strong> (<em>str</em>) – String comment for Kpoints</p></li>
<li><p><strong>num_kpts</strong> – Following VASP method of defining the KPOINTS file, this
parameter is the number of kpoints specified. If set to 0
(or negative), VASP automatically generates the KPOINTS.</p></li>
<li><p><strong>style</strong> – Style for generating KPOINTS. Use one of the
Kpoints.supported_modes enum types.</p></li>
<li><p><strong>kpts</strong> (<em>2D array</em>) – 2D array of kpoints. Even when only a single
specification is required, e.g. in the automatic scheme,
the kpts should still be specified as a 2D array. e.g.,
[[20]] or [[2,2,2]].</p></li>
<li><p><strong>kpts_shift</strong> (<em>3x1 array</em>) – Shift for Kpoints.</p></li>
<li><p><strong>kpts_weights</strong> – Optional weights for kpoints. Weights should be
integers. For explicit kpoints.</p></li>
<li><p><strong>coord_type</strong> – In line-mode, this variable specifies whether the
Kpoints were given in Cartesian or Reciprocal coordinates.</p></li>
<li><p><strong>labels</strong> – In line-mode, this should provide a list of labels for
each kpt. It is optional in explicit kpoint mode as comments for
k-points.</p></li>
<li><p><strong>tet_number</strong> – For explicit kpoints, specifies the number of
tetrahedrons for the tetrahedron method.</p></li>
<li><p><strong>tet_weight</strong> – For explicit kpoints, specifies the weight for each
tetrahedron for the tetrahedron method.</p></li>
<li><p><strong>tet_connections</strong> – For explicit kpoints, specifies the connections
of the tetrahedrons for the tetrahedron method.
Format is a list of tuples, [ (sym_weight, [tet_vertices]),
…]</p></li>
</ul>
</dd>
</dl>
<p>The default behavior of the constructor is for a Gamma centered,
1x1x1 KPOINTS with no shift.</p>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Kpoints.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/inputs.html#Kpoints.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>json friendly dict representation of Kpoints</p>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.automatic">
<em class="property">static </em><code class="descname">automatic</code><span class="sig-paren">(</span><em>subdivisions</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.automatic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for a fully automatic Kpoint grid, with
gamma centered Monkhorst-Pack grids and the number of subdivisions
along each reciprocal lattice vector determined by the scheme in the
VASP manual.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>subdivisions</strong> – Parameter determining number of subdivisions along
each reciprocal lattice vector.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.automatic_density">
<em class="property">static </em><code class="descname">automatic_density</code><span class="sig-paren">(</span><em>structure</em>, <em>kppa</em>, <em>force_gamma=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.automatic_density"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an automatic Kpoint object based on a structure and a kpoint
density. Uses Gamma centered meshes for hexagonal cells and
Monkhorst-Pack grids otherwise.</p>
<dl class="simple">
<dt>Algorithm:</dt><dd><p>Uses a simple approach scaling the number of divisions along each
reciprocal lattice vector proportional to its length.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><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></li>
<li><p><strong>kppa</strong> (<em>int</em>) – Grid density</p></li>
<li><p><strong>force_gamma</strong> (<em>bool</em>) – Force a gamma centered mesh (default is to
use gamma only for hexagonal cells or odd meshes)</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol">
<em class="property">static </em><code class="descname">automatic_density_by_vol</code><span class="sig-paren">(</span><em>structure</em>, <em>kppvol</em>, <em>force_gamma=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.automatic_density_by_vol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an automatic Kpoint object based on a structure and a kpoint
density per inverse Angstrom^3 of reciprocal cell.</p>
<dl class="simple">
<dt>Algorithm:</dt><dd><p>Same as automatic_density()</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><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></li>
<li><p><strong>kppvol</strong> (<em>int</em>) – Grid density per Angstrom^(-3) of reciprocal cell</p></li>
<li><p><strong>force_gamma</strong> (<em>bool</em>) – Force a gamma centered mesh</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density">
<em class="property">static </em><code class="descname">automatic_gamma_density</code><span class="sig-paren">(</span><em>structure</em>, <em>kppa</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.automatic_gamma_density"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an automatic Kpoint object based on a structure and a kpoint
density. Uses Gamma centered meshes always. For GW.</p>
<dl class="simple">
<dt>Algorithm:</dt><dd><p>Uses a simple approach scaling the number of divisions along each
reciprocal lattice vector proportional to its length.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Input structure</p></li>
<li><p><strong>kppa</strong> – Grid density</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.automatic_linemode">
<em class="property">static </em><code class="descname">automatic_linemode</code><span class="sig-paren">(</span><em>divisions</em>, <em>ibz</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.automatic_linemode"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for a KPOINTS in mode line_mode.
gamma centered Monkhorst-Pack grids and the number of subdivisions
along each reciprocal lattice vector determined by the scheme in the
VASP manual.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>divisions</strong> – Parameter determining the number of k-points along each
hight symetry lines.</p></li>
<li><p><strong>ibz</strong> – HighSymmKpath object (pymatgen.symmetry.bandstructure)</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.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/inputs.html#Kpoints.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads a Kpoints object from a KPOINTS file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – filename to read from.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>string</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads a Kpoints object from a KPOINTS string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – KPOINTS string.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.gamma_automatic">
<em class="property">static </em><code class="descname">gamma_automatic</code><span class="sig-paren">(</span><em>kpts=(1</em>, <em>1</em>, <em>1)</em>, <em>shift=(0</em>, <em>0</em>, <em>0)</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.gamma_automatic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for an automatic Gamma centered Kpoint
grid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpts</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice
vectors. Defaults to (1,1,1)</p></li>
<li><p><strong>shift</strong> – Shift to be applied to the kpoints. Defaults to (0,0,0).</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic">
<em class="property">static </em><code class="descname">monkhorst_automatic</code><span class="sig-paren">(</span><em>kpts=(2</em>, <em>2</em>, <em>2)</em>, <em>shift=(0</em>, <em>0</em>, <em>0)</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.monkhorst_automatic"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Permalink to this definition">¶</a></dt>
<dd><p>Convenient static constructor for an automatic Monkhorst pack Kpoint
grid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpts</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice
vectors. Defaults to (2,2,2)</p></li>
<li><p><strong>shift</strong> – Shift to be applied to the kpoints. Defaults to (0,0,0).</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Kpoints object</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints.style">
<code class="descname">style</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.style" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints.supported_modes">
<code class="descname">supported_modes</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Permalink to this definition">¶</a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes" title="pymatgen.io.vasp.inputs.Kpoints_supported_modes"><code class="xref py py-class docutils literal notranslate"><span class="pre">Kpoints_supported_modes</span></code></a></p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Kpoints.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Write Kpoints to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes">
<em class="property">class </em><code class="descname">Kpoints_supported_modes</code><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints_supported_modes"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">enum.Enum</span></code></p>
<p>An enumeration.</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Automatic">
<code class="descname">Automatic</code><em class="property"> = 0</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Automatic" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Cartesian">
<code class="descname">Cartesian</code><em class="property"> = 4</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Cartesian" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Gamma">
<code class="descname">Gamma</code><em class="property"> = 1</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Gamma" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Line_mode">
<code class="descname">Line_mode</code><em class="property"> = 3</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Line_mode" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Monkhorst">
<code class="descname">Monkhorst</code><em class="property"> = 2</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Monkhorst" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.Reciprocal">
<code class="descname">Reciprocal</code><em class="property"> = 5</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.Reciprocal" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Kpoints_supported_modes.from_string">
<code class="descname">from_string</code><em class="property"> = <function Kpoints_supported_modes.from_string></em><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Kpoints_supported_modes.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints_supported_modes.from_string" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Orbital">
<em class="property">class </em><code class="descname">Orbital</code><span class="sig-paren">(</span><em>n</em>, <em>l</em>, <em>j</em>, <em>E</em>, <em>occ</em><span class="sig-paren">)</span><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">tuple</span></code></p>
<p>Create new instance of Orbital(n, l, j, E, occ)</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Orbital.E">
<code class="descname">E</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.E" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Orbital.j">
<code class="descname">j</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.j" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Orbital.l">
<code class="descname">l</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.l" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Orbital.n">
<code class="descname">n</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.n" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Orbital.occ">
<code class="descname">occ</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.occ" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription">
<em class="property">class </em><code class="descname">OrbitalDescription</code><span class="sig-paren">(</span><em>l</em>, <em>E</em>, <em>Type</em>, <em>Rcut</em>, <em>Type2</em>, <em>Rcut2</em><span class="sig-paren">)</span><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">tuple</span></code></p>
<p>Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.E">
<code class="descname">E</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.E" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut">
<code class="descname">Rcut</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2">
<code class="descname">Rcut2</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 5</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.Type">
<code class="descname">Type</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.Type2">
<code class="descname">Type2</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type2" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.OrbitalDescription.l">
<code class="descname">l</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.l" title="Permalink to this definition">¶</a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Poscar">
<em class="property">class </em><code class="descname">Poscar</code><span class="sig-paren">(</span><em>structure</em>, <em>comment=None</em>, <em>selective_dynamics=None</em>, <em>true_names=True</em>, <em>velocities=None</em>, <em>predictor_corrector=None</em>, <em>predictor_corrector_preamble=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" 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>Object for representing the data in a POSCAR or CONTCAR file.
Please note that this current implementation. Most attributes can be set
directly.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><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>) – Structure object.</p></li>
<li><p><strong>comment</strong> (<em>str</em>) – Optional comment line for POSCAR. Defaults to unit
cell formula of structure. Defaults to None.</p></li>
<li><p><strong>selective_dynamics</strong> (<em>Nx3 array</em>) – bool values for selective dynamics,
where N is number of sites. Defaults to None.</p></li>
<li><p><strong>true_names</strong> (<em>bool</em>) – Set to False is the names in the POSCAR are not
well-defined and ambiguous. This situation arises commonly in
vasp < 5 where the POSCAR sometimes does not contain element
symbols. Defaults to True.</p></li>
<li><p><strong>velocities</strong> (<em>Nx3 array</em>) – Velocities for the POSCAR. Typically parsed
in MD runs or can be used to initialize velocities.</p></li>
<li><p><strong>predictor_corrector</strong> (<em>Nx3 array</em>) – Predictor corrector for the POSCAR.
Typically parsed in MD runs.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.structure">
<code class="descname">structure</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Associated Structure.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.comment">
<code class="descname">comment</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.comment" title="Permalink to this definition">¶</a></dt>
<dd><p>Optional comment string.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.true_names">
<code class="descname">true_names</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.true_names" title="Permalink to this definition">¶</a></dt>
<dd><p>Boolean indication whether Poscar contains actual real names parsed
from either a POTCAR or the POSCAR itself.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.selective_dynamics">
<code class="descname">selective_dynamics</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.selective_dynamics" title="Permalink to this definition">¶</a></dt>
<dd><p>Selective dynamics attribute for each site if available. A Nx3 array of
booleans.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.velocities">
<code class="descname">velocities</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.velocities" title="Permalink to this definition">¶</a></dt>
<dd><p>Velocities for each site (typically read in from a CONTCAR). A Nx3
array of floats.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector">
<code class="descname">predictor_corrector</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector" title="Permalink to this definition">¶</a></dt>
<dd><p>Predictor corrector coordinates and derivatives for each site; i.e.
a list of three 1x3 arrays for each site (typically read in from a MD
CONTCAR).</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble">
<code class="descname">predictor_corrector_preamble</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble" title="Permalink to this definition">¶</a></dt>
<dd><p>Predictor corrector preamble contains the predictor-corrector key,
POTIM, and thermostat parameters that precede the site-specic predictor
corrector data in MD CONTCAR</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.temperature">
<code class="descname">temperature</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.temperature" title="Permalink to this definition">¶</a></dt>
<dd><p>Temperature of velocity Maxwell-Boltzmann initialization. Initialized
to -1 (MB hasn”t been performed).</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Poscar.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/inputs.html#Poscar.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.inputs.Poscar.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Poscar.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em>, <em>check_for_POTCAR=True</em>, <em>read_velocities=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads a Poscar from a file.</p>
<p>The code will try its best to determine the elements in the POSCAR in
the following order:
1. If check_for_POTCAR is True, the code will try to check if a POTCAR
is in the same directory as the POSCAR and use elements from that by
default. (This is the VASP default sequence of priority).
2. If the input file is Vasp5-like and contains element symbols in the
6th line, the code will use that if check_for_POTCAR is False or there
is no POTCAR found.
3. Failing (2), the code will check if a symbol is provided at the end
of each coordinate.</p>
<p>If all else fails, the code will just assign the first n elements in
increasing atomic number, where n is the number of species, to the
Poscar. For example, H, He, Li, …. This will ensure at least a
unique element is assigned to each site and any analysis that does not
require specific elemental properties should work fine.</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>) – File name containing Poscar data.</p></li>
<li><p><strong>check_for_POTCAR</strong> (<em>bool</em>) – Whether to check if a POTCAR is present
in the same directory as the POSCAR. Defaults to True.</p></li>
<li><p><strong>read_velocities</strong> (<em>bool</em>) – Whether to read or not velocities if they
are present in the POSCAR. Default is True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Poscar object.</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Poscar.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>data</em>, <em>default_names=None</em>, <em>read_velocities=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads a Poscar from a string.</p>
<p>The code will try its best to determine the elements in the POSCAR in
the following order:
1. If default_names are supplied and valid, it will use those. Usually,
default names comes from an external source, such as a POTCAR in the
same directory.
2. If there are no valid default names but the input file is Vasp5-like
and contains element symbols in the 6th line, the code will use that.
3. Failing (2), the code will check if a symbol is provided at the end
of each coordinate.</p>
<p>If all else fails, the code will just assign the first n elements in
increasing atomic number, where n is the number of species, to the
Poscar. For example, H, He, Li, …. This will ensure at least a
unique element is assigned to each site and any analysis that does not
require specific elemental properties should work fine.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> (<em>str</em>) – String containing Poscar data.</p></li>
<li><p><strong>default_names</strong> (<em>[</em><em>str</em><em>]</em>) – Default symbols for the POSCAR file,
usually coming from a POTCAR in the same directory.</p></li>
<li><p><strong>read_velocities</strong> (<em>bool</em>) – Whether to read or not velocities if they
are present in the POSCAR. Default is True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Poscar object.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Poscar.get_string">
<code class="descname">get_string</code><span class="sig-paren">(</span><em>direct=True</em>, <em>vasp4_compatible=False</em>, <em>significant_figures=6</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.get_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a string to be written as a POSCAR file. By default, site
symbols are written, which means compatibility is for vasp >= 5.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>direct</strong> (<em>bool</em>) – Whether coordinates are output in direct or
cartesian. Defaults to True.</p></li>
<li><p><strong>vasp4_compatible</strong> (<em>bool</em>) – Set to True to omit site symbols on 6th
line to maintain backward vasp 4.x compatibility. Defaults
to False.</p></li>
<li><p><strong>significant_figures</strong> (<em>int</em>) – No. of significant figures to
output all quantities. Defaults to 6. Note that positions are
output in fixed point, while velocities are output in
scientific format.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>String representation of POSCAR.</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.natoms">
<code class="descname">natoms</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.natoms" title="Permalink to this definition">¶</a></dt>
<dd><p>Sequence of number of sites of each type associated with the Poscar.
Similar to 7th line in vasp 5+ POSCAR or the 6th line in vasp 4 POSCAR.</p>
</dd></dl>
<dl class="attribute">
<dt>
<code class="descname">predictor_corrector</code></dt>
<dd></dd></dl>
<dl class="attribute">
<dt>
<code class="descname">selective_dynamics</code></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Poscar.set_temperature">
<code class="descname">set_temperature</code><span class="sig-paren">(</span><em>temperature</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.set_temperature"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Permalink to this definition">¶</a></dt>
<dd><p>Initializes the velocities based on Maxwell-Boltzmann distribution.
Removes linear, but not angular drift (same as VASP)</p>
<p>Scales the energies to the exact temperature (microcanonical ensemble)
Velocities are given in A/fs. This is the vasp default when
direct/cartesian is not specified (even when positions are given in
direct coordinates)</p>
<p>Overwrites imported velocities, if any.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>temperature</strong> (<em>float</em>) – Temperature in Kelvin.</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Poscar.site_symbols">
<code class="descname">site_symbols</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.site_symbols" title="Permalink to this definition">¶</a></dt>
<dd><p>Sequence of symbols associated with the Poscar. Similar to 6th line in
vasp 5+ POSCAR.</p>
</dd></dl>
<dl class="attribute">
<dt>
<code class="descname">velocities</code></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Poscar.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Poscar.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes POSCAR to a file. The supported kwargs are the same as those for
the Poscar.get_string method and are passed through directly.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.Potcar">
<em class="property">class </em><code class="descname">Potcar</code><span class="sig-paren">(</span><em>symbols=None</em>, <em>functional=None</em>, <em>sym_potcar_map=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Potcar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Object for reading and writing POTCAR files for calculations. Consists of a
list of PotcarSingle.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symbols</strong> (<em>[</em><em>str</em><em>]</em>) – Element symbols for POTCAR. This should correspond
to the symbols used by VASP. E.g., “Mg”, “Fe_pv”, etc.</p></li>
<li><p><strong>functional</strong> (<em>str</em>) – Functional used. To know what functional options
there are, use Potcar.FUNCTIONAL_CHOICES. Note that VASP has
different versions of the same functional. By default, the old
PBE functional is used. If you want the newer ones, use PBE_52 or
PBE_54. Note that if you intend to compare your results with the
Materials Project, you should use the default setting. You can also
override the default by setting PMG_DEFAULT_FUNCTIONAL in your
.pmgrc.yaml.</p></li>
<li><p><strong>sym_potcar_map</strong> (<em>dict</em>) – Allows a user to specify a specific element
symbol to raw POTCAR mapping.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES">
<code class="descname">FUNCTIONAL_CHOICES</code><em class="property"> = ['PBE', 'PBE_52', 'PBE_54', 'LDA', 'LDA_52', 'LDA_54', 'PW91', 'LDA_US', 'PW91_US']</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Potcar.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/inputs.html#Potcar.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.inputs.Potcar.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Potcar.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.Potcar.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/inputs.html#Potcar.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Potcar.set_symbols">
<code class="descname">set_symbols</code><span class="sig-paren">(</span><em>symbols</em>, <em>functional=None</em>, <em>sym_potcar_map=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Potcar.set_symbols"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Permalink to this definition">¶</a></dt>
<dd><p>Initialize the POTCAR from a set of symbols. Currently, the POTCARs can
be fetched from a location specified in .pmgrc.yaml. Use pmg config
to add this setting.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symbols</strong> (<em>[</em><em>str</em><em>]</em>) – A list of element symbols</p></li>
<li><p><strong>functional</strong> (<em>str</em>) – The functional to use. If None, the setting
PMG_DEFAULT_FUNCTIONAL in .pmgrc.yaml is used, or if this is
not set, it will default to PBE.</p></li>
<li><p><strong>sym_potcar_map</strong> (<em>dict</em>) – A map of symbol:raw POTCAR string. If
sym_potcar_map is specified, POTCARs will be generated from
the given map data rather than the config file location.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Potcar.spec">
<code class="descname">spec</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.spec" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the atomic symbols and hash of all the atoms in the POTCAR file.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.Potcar.symbols">
<code class="descname">symbols</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.symbols" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the atomic symbols of all the atoms in the POTCAR file.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.Potcar.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#Potcar.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Write Potcar to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – filename to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle">
<em class="property">class </em><code class="descname">PotcarSingle</code><span class="sig-paren">(</span><em>data</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#PotcarSingle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" 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 a <strong>single</strong> POTCAR. The builder assumes the complete string is
the POTCAR contains the complete untouched data in “data” as a string and
a dict of keywords.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>data</strong> – Complete and single potcar file as a string.</p>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.data">
<code class="descname">data</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.data" title="Permalink to this definition">¶</a></dt>
<dd><p>POTCAR data as a string.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.keywords">
<code class="descname">keywords</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.keywords" title="Permalink to this definition">¶</a></dt>
<dd><p>Keywords parsed from the POTCAR as a dict. All keywords are also
accessible as attributes in themselves. E.g., potcar.enmax,
potcar.encut, etc.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.atomic_no">
<code class="descname">atomic_no</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no" title="Permalink to this definition">¶</a></dt>
<dd><p>Attempt to return the atomic number based on the VRHFIN keyword.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration">
<code class="descname">electron_configuration</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.element">
<code class="descname">element</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.element" title="Permalink to this definition">¶</a></dt>
<dd><p>Attempt to return the atomic symbol based on the VRHFIN keyword.</p>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.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/inputs.html#PotcarSingle.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional">
<em class="property">static </em><code class="descname">from_symbol_and_functional</code><span class="sig-paren">(</span><em>symbol</em>, <em>functional=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#PotcarSingle.from_symbol_and_functional"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.functional">
<code class="descname">functional</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.functional_class">
<code class="descname">functional_class</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_class" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.functional_dir">
<code class="descname">functional_dir</code><em class="property"> = {'LDA': 'POT_LDA_PAW', 'LDA_52': 'POT_LDA_PAW_52', 'LDA_54': 'POT_LDA_PAW_54', 'LDA_US': 'POT_LDA_US', 'PBE': 'POT_GGA_PAW_PBE', 'PBE_52': 'POT_GGA_PAW_PBE_52', 'PBE_54': 'POT_GGA_PAW_PBE_54', 'PW91': 'POT_GGA_PAW_PW91', 'PW91_US': 'POT_GGA_US_PW91'}</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.functional_tags">
<code class="descname">functional_tags</code><em class="property"> = {'91': {'class': 'GGA', 'name': 'PW91'}, 'am': {'class': 'GGA', 'name': 'AM05'}, 'ca': {'class': 'LDA', 'name': 'Perdew-Zunger81'}, 'hl': {'class': 'LDA', 'name': 'Hedin-Lundquist'}, 'lm': {'class': 'GGA', 'name': 'Langreth-Mehl-Hu'}, 'pb': {'class': 'GGA', 'name': 'Perdew-Becke'}, 'pe': {'class': 'GGA', 'name': 'PBE'}, 'ps': {'class': 'GGA', 'name': 'PBEsol'}, 'pw': {'class': 'GGA', 'name': 'PW86'}, 'rp': {'class': 'GGA', 'name': 'revPBE'}, 'wi': {'class': 'LDA', 'name': 'Wigner Interpoloation'}}</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.get_potcar_hash">
<code class="descname">get_potcar_hash</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#PotcarSingle.get_potcar_hash"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.get_potcar_hash" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.nelectrons">
<code class="descname">nelectrons</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.parse_functions">
<code class="descname">parse_functions</code><em class="property"> = {'DEXC': <function parse_float>, 'EATOM': <function parse_float>, 'EAUG': <function parse_float>, 'EMMIN': <function parse_float>, 'ENMAX': <function parse_float>, 'ENMIN': <function parse_float>, 'GGA': <function parse_list>, 'ICORE': <function parse_int>, 'IUNSCR': <function parse_int>, 'LCOR': <function parse_bool>, 'LEXCH': <function parse_string>, 'LPAW': <function parse_bool>, 'LULTRA': <function parse_bool>, 'LUNSCR': <function parse_bool>, 'NDATA': <function parse_int>, 'POMASS': <function parse_float>, 'QCUT': <function parse_float>, 'QGAM': <function parse_float>, 'RAUG': <function parse_float>, 'RCLOC': <function parse_float>, 'RCORE': <function parse_float>, 'RDEP': <function parse_float>, 'RDEPT': <function parse_float>, 'RMAX': <function parse_float>, 'RPACOR': <function parse_float>, 'RRKJ': <function parse_list>, 'RWIGS': <function parse_float>, 'STEP': <function parse_list>, 'TITEL': <function parse_string>, 'VRHFIN': <function parse_string>, 'ZVAL': <function parse_float>}</em><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.potential_type">
<code class="descname">potential_type</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.potential_type" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.symbol">
<code class="descname">symbol</code><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Symbol of POTCAR, e.g., Fe_pv</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.inputs.PotcarSingle.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#PotcarSingle.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.inputs.VaspInput">
<em class="property">class </em><code class="descname">VaspInput</code><span class="sig-paren">(</span><em>incar</em>, <em>kpoints</em>, <em>poscar</em>, <em>potcar</em>, <em>optional_files=None</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/inputs.html#VaspInput"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Class to contain a set of vasp input objects corresponding to a run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>incar</strong> – Incar object.</p></li>
<li><p><strong>kpoints</strong> – Kpoints object.</p></li>
<li><p><strong>poscar</strong> – Poscar object.</p></li>
<li><p><strong>potcar</strong> – Potcar object.</p></li>
<li><p><strong>optional_files</strong> – Other input files supplied as a dict of {
filename: object}. The object should follow standard pymatgen
conventions in implementing a as_dict() and from_dict method.</p></li>
</ul>
</dd>
</dl>
<dl class="method">