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<div class="section" id="module-pymatgen.io.vasp.sets">
<span id="pymatgen-io-vasp-sets-module"></span><h1>pymatgen.io.vasp.sets module<a class="headerlink" href="#module-pymatgen.io.vasp.sets" title="Permalink to this headline">¶</a></h1>
<dl class="exception">
<dt id="pymatgen.io.vasp.sets.BadInputSetWarning">
<em class="property">exception </em><code class="descname">BadInputSetWarning</code><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#BadInputSetWarning"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.DictSet">
<em class="property">class </em><code class="descname">DictSet</code><span class="sig-paren">(</span><em>structure</em>, <em>config_dict</em>, <em>files_to_transfer=None</em>, <em>user_incar_settings=None</em>, <em>user_kpoints_settings=None</em>, <em>user_potcar_settings=None</em>, <em>constrain_total_magmom=False</em>, <em>sort_structure=True</em>, <em>potcar_functional='PBE'</em>, <em>force_gamma=False</em>, <em>reduce_structure=None</em>, <em>vdw=None</em>, <em>use_structure_charge=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#DictSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.VaspInputSet</span></code></a></p>
<p>Concrete implementation of VaspInputSet that is initialized from a dict
settings. This allows arbitrary settings to be input. In general,
this is rarely used directly unless there is a source of settings in yaml
format (e.g., from a REST interface). It is typically used by other
VaspInputSets for initialization.</p>
<p>Special consideration should be paid to the way the MAGMOM initialization
for the INCAR is done. The initialization differs depending on the type of
structure and the configuration settings. The order in which the magmom is
determined is as follows:</p>
<ol class="arabic simple">
<li><p>If the site itself has a magmom setting, that is used.</p></li>
<li><p>If the species on the site has a spin setting, that is used.</p></li>
<li><p>If the species itself has a particular setting in the config file, that
is used, e.g., Mn3+ may have a different magmom than Mn4+.</p></li>
<li><p>Lastly, the element symbol itself is checked in the config file. If
there are no settings, VASP’s default of 0.6 is used.</p></li>
</ol>
<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>) – The Structure to create inputs for.</p></li>
<li><p><strong>config_dict</strong> (<em>dict</em>) – The config dictionary to use.</p></li>
<li><p><strong>files_to_transfer</strong> (<em>dict</em>) – A dictionary of {filename: filepath}. This
allows the transfer of files from a previous calculation.</p></li>
<li><p><strong>user_incar_settings</strong> (<em>dict</em>) – <p>User INCAR settings. This allows a user
to override INCAR settings, e.g., setting a different MAGMOM for
various elements or species. Note that in the new scheme,
ediff_per_atom and hubbard_u are no longer args. Instead, the
config_dict supports EDIFF_PER_ATOM and EDIFF keys. The former
scales with # of atoms, the latter does not. If both are
present, EDIFF is preferred. To force such settings, just supply
user_incar_settings={“EDIFF”: 1e-5, “LDAU”: False} for example.
The keys ‘LDAUU’, ‘LDAUJ’, ‘LDAUL’ are special cases since
pymatgen defines different values depending on what anions are
present in the structure, so these keys can be defined in one
of two ways, e.g. either {“LDAUU”:{“O”:{“Fe”:5}}} to set LDAUU
for Fe to 5 in an oxide, or {“LDAUU”:{“Fe”:5}} to set LDAUU to
5 regardless of the input structure.</p>
<p>If a None value is given, that key is unset. For example,
{“ENCUT”: None} will remove ENCUT from the incar settings.</p>
</p></li>
<li><p><strong>user_kpoints_settings</strong> (<em>dict</em><em> or </em><a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><em>Kpoints</em></a>) – Allow user to override kpoints
setting by supplying a dict E.g., {“reciprocal_density”: 1000}.
User can also supply Kpoints object. Default is None.</p></li>
<li><p><strong>(</strong><strong>dict</strong> (<em>user_potcar_settings</em>) – Allow user to override POTCARs. E.g.,
{“Gd”: “Gd_3”}. This is generally not recommended. Default is None.</p></li>
<li><p><strong>constrain_total_magmom</strong> (<em>bool</em>) – Whether to constrain the total magmom
(NUPDOWN in INCAR) to be the sum of the expected MAGMOM for all
species. Defaults to False.</p></li>
<li><p><strong>sort_structure</strong> (<em>bool</em>) – Whether to sort the structure (using the
default sort order of electronegativity) before generating input
files. Defaults to True, the behavior you would want most of the
time. This ensures that similar atomic species are grouped
together.</p></li>
<li><p><strong>potcar_functional</strong> (<em>str</em>) – Functional to use. Default (None) is to use
the functional in Potcar.DEFAULT_FUNCTIONAL. Valid values:
“PBE”, “PBE_52”, “PBE_54”, “LDA”, “LDA_52”, “LDA_54”, “PW91”,
“LDA_US”, “PW91_US”.</p></li>
<li><p><strong>force_gamma</strong> (<em>bool</em>) – Force gamma centered kpoint generation. Default
(False) is to use the Automatic Density kpoint scheme, which
will use the Gamma centered generation scheme for hexagonal
cells, and Monkhorst-Pack otherwise.</p></li>
<li><p><strong>reduce_structure</strong> (<em>None/str</em>) – Before generating the input files,
generate the reduced structure. Default (None), does not
alter the structure. Valid values: None, “niggli”, “LLL”.</p></li>
<li><p><strong>vdw</strong> – Adds default parameters for van-der-Waals functionals supported
by VASP to INCAR. Supported functionals are: DFT-D2, undamped
DFT-D3, DFT-D3 with Becke-Jonson damping, Tkatchenko-Scheffler,
Tkatchenko-Scheffler with iterative Hirshfeld partitioning,
<a class="reference external" href="mailto:MBD%40rSC">MBD<span>@</span>rSC</a>, dDsC, Dion’s vdW-DF, DF2, optPBE, optB88, optB86b and
rVV10.</p></li>
<li><p><strong>use_structure_charge</strong> (<em>bool</em>) – If set to True, then the public
variable used for setting the overall charge of the
structure (structure.charge) is used to set the NELECT
variable in the INCAR
Default is False (structure’s overall charge is not used)</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.DictSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.DictSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.DictSet.nelect">
<code class="descname">nelect</code><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet.nelect" title="Permalink to this definition">¶</a></dt>
<dd><p>Gets the default number of electrons for a given structure.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.DictSet.poscar">
<code class="descname">poscar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet.poscar" title="Permalink to this definition">¶</a></dt>
<dd><p>Poscar object</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.sets.DictSet.write_input">
<code class="descname">write_input</code><span class="sig-paren">(</span><em>output_dir</em>, <em>make_dir_if_not_present=True</em>, <em>include_cif=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#DictSet.write_input"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet.write_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes a set of VASP input to a directory.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>output_dir</strong> (<em>str</em>) – Directory to output the VASP input files</p></li>
<li><p><strong>make_dir_if_not_present</strong> (<em>bool</em>) – Set to True if you want the
directory (and the whole path) to be created if it is not
present.</p></li>
<li><p><strong>include_cif</strong> (<em>bool</em>) – Whether to write a CIF file in the output
directory for easier opening by VESTA.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MITMDSet">
<em class="property">class </em><code class="descname">MITMDSet</code><span class="sig-paren">(</span><em>structure</em>, <em>start_temp</em>, <em>end_temp</em>, <em>nsteps</em>, <em>time_step=2</em>, <em>spin_polarized=False</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MITMDSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="pymatgen.io.vasp.sets.MITRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MITRelaxSet</span></code></a></p>
<p>Clas for writing a vasp md run. This DOES NOT do multiple stage
runs.</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>) – Input structure.</p></li>
<li><p><strong>start_temp</strong> (<em>int</em>) – Starting temperature.</p></li>
<li><p><strong>end_temp</strong> (<em>int</em>) – Final temperature.</p></li>
<li><p><strong>nsteps</strong> (<em>int</em>) – Number of time steps for simulations. NSW parameter.</p></li>
<li><p><strong>time_step</strong> (<em>int</em>) – The time step for the simulation. The POTIM
parameter. Defaults to 2fs.</p></li>
<li><p><strong>spin_polarized</strong> (<em>bool</em>) – Whether to do spin polarized calculations.
The ISPIN parameter. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MITMDSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MITNEBSet">
<em class="property">class </em><code class="descname">MITNEBSet</code><span class="sig-paren">(</span><em>structures</em>, <em>unset_encut=False</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MITNEBSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="pymatgen.io.vasp.sets.MITRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MITRelaxSet</span></code></a></p>
<p>Class for writing NEB inputs. Note that EDIFF is not on a per atom
basis for this input set.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>unset_encut</strong> (<em>bool</em>) – Whether to unset ENCUT.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MITNEBSet.poscar">
<code class="descname">poscar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscar" title="Permalink to this definition">¶</a></dt>
<dd><p>Poscar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MITNEBSet.poscars">
<code class="descname">poscars</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscars" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.sets.MITNEBSet.write_input">
<code class="descname">write_input</code><span class="sig-paren">(</span><em>output_dir</em>, <em>make_dir_if_not_present=True</em>, <em>write_cif=False</em>, <em>write_path_cif=False</em>, <em>write_endpoint_inputs=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MITNEBSet.write_input"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Permalink to this definition">¶</a></dt>
<dd><p>NEB inputs has a special directory structure where inputs are in 00,
01, 02, ….</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>output_dir</strong> (<em>str</em>) – Directory to output the VASP input files</p></li>
<li><p><strong>make_dir_if_not_present</strong> (<em>bool</em>) – Set to True if you want the
directory (and the whole path) to be created if it is not
present.</p></li>
<li><p><strong>write_cif</strong> (<em>bool</em>) – If true, writes a cif along with each POSCAR.</p></li>
<li><p><strong>write_path_cif</strong> (<em>bool</em>) – If true, writes a cif for each image.</p></li>
<li><p><strong>write_endpoint_inputs</strong> (<em>bool</em>) – If true, writes input files for
running endpoint calculations.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MITRelaxSet">
<em class="property">class </em><code class="descname">MITRelaxSet</code><span class="sig-paren">(</span><em>structure</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MITRelaxSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.DictSet</span></code></a></p>
<p>Standard implementation of VaspInputSet utilizing parameters in the MIT
High-throughput project.
The parameters are chosen specifically for a high-throughput project,
which means in general pseudopotentials with fewer electrons were chosen.</p>
<p>Please refer:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">A</span> <span class="n">Jain</span><span class="p">,</span> <span class="n">G</span><span class="o">.</span> <span class="n">Hautier</span><span class="p">,</span> <span class="n">C</span><span class="o">.</span> <span class="n">Moore</span><span class="p">,</span> <span class="n">S</span><span class="o">.</span> <span class="n">P</span><span class="o">.</span> <span class="n">Ong</span><span class="p">,</span> <span class="n">C</span><span class="o">.</span> <span class="n">Fischer</span><span class="p">,</span> <span class="n">T</span><span class="o">.</span> <span class="n">Mueller</span><span class="p">,</span>
<span class="n">K</span><span class="o">.</span> <span class="n">A</span><span class="o">.</span> <span class="n">Persson</span><span class="p">,</span> <span class="n">G</span><span class="o">.</span> <span class="n">Ceder</span><span class="o">.</span> <span class="n">A</span> <span class="n">high</span><span class="o">-</span><span class="n">throughput</span> <span class="n">infrastructure</span> <span class="k">for</span> <span class="n">density</span>
<span class="n">functional</span> <span class="n">theory</span> <span class="n">calculations</span><span class="o">.</span> <span class="n">Computational</span> <span class="n">Materials</span> <span class="n">Science</span><span class="p">,</span>
<span class="mi">2011</span><span class="p">,</span> <span class="mi">50</span><span class="p">(</span><span class="mi">8</span><span class="p">),</span> <span class="mi">2295</span><span class="o">-</span><span class="mf">2310.</span> <span class="n">doi</span><span class="p">:</span><span class="mf">10.1016</span><span class="o">/</span><span class="n">j</span><span class="o">.</span><span class="n">commatsci</span><span class="o">.</span><span class="mf">2011.02</span><span class="o">.</span><span class="mi">023</span>
</pre></div>
</div>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MITRelaxSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPHSEBSSet">
<em class="property">class </em><code class="descname">MPHSEBSSet</code><span class="sig-paren">(</span><em>structure</em>, <em>user_incar_settings=None</em>, <em>added_kpoints=None</em>, <em>mode='Uniform'</em>, <em>reciprocal_density=None</em>, <em>kpoints_line_density=20</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPHSEBSSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="pymatgen.io.vasp.sets.MPHSERelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPHSERelaxSet</span></code></a></p>
<p>Implementation of a VaspInputSet for HSE band structure computations.
Remember that HSE band structures must be self-consistent in VASP. A
band structure along symmetry lines for instance needs BOTH a uniform
grid with appropriate weights AND a path along the lines with weight 0.</p>
<p>Thus, the “Uniform” mode is just like regular static SCF but allows
adding custom kpoints (e.g., corresponding to known VBM/CBM) to the
uniform grid that have zero weight (e.g., for better gap estimate).</p>
<p>The “Line” mode is just like Uniform mode, but additionally adds
k-points along symmetry lines with zero weight.</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 to compute</p></li>
<li><p><strong>user_incar_settings</strong> (<em>dict</em>) – A dict specifying additional incar
settings</p></li>
<li><p><strong>added_kpoints</strong> (<em>list</em>) – a list of kpoints (list of 3 number list)
added to the run. The k-points are in fractional coordinates</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – “Line” - generate k-points along symmetry lines for
bandstructure. “Uniform” - generate uniform k-points grid</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – k-point density to use for uniform mesh</p></li>
<li><p><strong>kpoints_line_density</strong> (<em>int</em>) – k-point density for high symmetry lines</p></li>
<li><p><strong>**kwargs</strong> (<em>dict</em>) – Any other parameters to pass into DictVaspInputSet</p></li>
</ul>
</dd>
</dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.sets.MPHSEBSSet.from_prev_calc">
<em class="property">classmethod </em><code class="descname">from_prev_calc</code><span class="sig-paren">(</span><em>prev_calc_dir</em>, <em>mode='gap'</em>, <em>reciprocal_density=50</em>, <em>copy_chgcar=True</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPHSEBSSet.from_prev_calc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.from_prev_calc" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate a set of Vasp input files for HSE calculations from a
directory of previous Vasp run. if mode==”gap”, it explicitly adds VBM
and CBM of the prev run to the k-point list of this run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prev_calc_dir</strong> (<em>str</em>) – Directory containing the outputs
(vasprun.xml and OUTCAR) of previous vasp run.</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – Either “uniform”, “gap” or “line”</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh</p></li>
<li><p><strong>copy_chgcar</strong> (<em>bool</em>) – whether to copy CHGCAR of previous run</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by MPHSEBSStaticSet,
other than prev_structure which is determined from the previous
calc dir.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPHSEBSSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPHSERelaxSet">
<em class="property">class </em><code class="descname">MPHSERelaxSet</code><span class="sig-paren">(</span><em>structure</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPHSERelaxSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.DictSet</span></code></a></p>
<p>Same as the MPRelaxSet, but with HSE parameters.</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPMDSet">
<em class="property">class </em><code class="descname">MPMDSet</code><span class="sig-paren">(</span><em>structure</em>, <em>start_temp</em>, <em>end_temp</em>, <em>nsteps</em>, <em>spin_polarized=False</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPMDSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>This a modified version of the old MITMDSet pre 2018/03/12.
This set serves as the basis for the amorphous skyline paper.
(1) Aykol, M.; Dwaraknath, S. S.; Sun, W.; Persson, K. A.
Thermodynamic Limit for Synthesis of Metastable Inorganic Materials. Sci. Adv. 2018, 4 (4).</p>
<blockquote>
<div><p>Class for writing a vasp md run. This DOES NOT do multiple stage</p>
</div></blockquote>
<dl class="simple">
<dt>runs.</dt><dd><p>Precision remains normal, to increase accuracy of stress tensor.</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>start_temp</strong> (<em>int</em>) – Starting temperature.</p></li>
<li><p><strong>end_temp</strong> (<em>int</em>) – Final temperature.</p></li>
<li><p><strong>nsteps</strong> (<em>int</em>) – Number of time steps for simulations. NSW parameter.</p></li>
<li><p><strong>time_step</strong> (<em>int</em>) – The time step for the simulation. The POTIM
parameter. Defaults to 2fs.</p></li>
<li><p><strong>spin_polarized</strong> (<em>bool</em>) – Whether to do spin polarized calculations.
The ISPIN parameter. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPMDSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPMetalRelaxSet">
<em class="property">class </em><code class="descname">MPMetalRelaxSet</code><span class="sig-paren">(</span><em>structure</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPMetalRelaxSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Implementation of VaspInputSet utilizing parameters in the public
Materials Project, but with tuning for metals. Key things are a denser
k point density, and a</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPNMRSet">
<em class="property">class </em><code class="descname">MPNMRSet</code><span class="sig-paren">(</span><em>structure</em>, <em>mode='cs'</em>, <em>isotopes=None</em>, <em>prev_incar=None</em>, <em>reciprocal_density=100</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPNMRSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPStaticSet" title="pymatgen.io.vasp.sets.MPStaticSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPStaticSet</span></code></a></p>
<p>Init a MPNMRSet.</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 to compute</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – The NMR calculation to run
“cs”: for Chemical Shift
“efg” for Electric Field Gradient</p></li>
<li><p><strong>isotopes</strong> (<em>list</em>) – list of Isotopes for quadrupole moments</p></li>
<li><p><strong>prev_incar</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><em>Incar</em></a>) – Incar file from previous run.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume (defaults to 100)</p></li>
<li><p><strong>**kwargs</strong> – kwargs supported by MPStaticSet.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPNMRSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPNonSCFSet">
<em class="property">class </em><code class="descname">MPNonSCFSet</code><span class="sig-paren">(</span><em>structure</em>, <em>prev_incar=None</em>, <em>mode='line'</em>, <em>nedos=2001</em>, <em>reciprocal_density=100</em>, <em>sym_prec=0.1</em>, <em>kpoints_line_density=20</em>, <em>optics=False</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPNonSCFSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Init a MPNonSCFSet. Typically, you would use the classmethod
from_prev_calc to initialize from a previous SCF run.</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 to compute</p></li>
<li><p><strong>prev_incar</strong> (<em>Incar/string</em>) – Incar file from previous run.</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – Line or Uniform mode supported.</p></li>
<li><p><strong>nedos</strong> (<em>int</em>) – nedos parameter. Default to 2001.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume (defaults to 100)</p></li>
<li><p><strong>sym_prec</strong> (<em>float</em>) – Symmetry precision (for Uniform mode).</p></li>
<li><p><strong>kpoints_line_density</strong> (<em>int</em>) – Line density for Line mode.</p></li>
<li><p><strong>optics</strong> (<em>bool</em>) – whether to add dielectric function</p></li>
<li><p><strong>**kwargs</strong> – kwargs supported by MPVaspInputSet.</p></li>
</ul>
</dd>
</dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.sets.MPNonSCFSet.from_prev_calc">
<em class="property">classmethod </em><code class="descname">from_prev_calc</code><span class="sig-paren">(</span><em>prev_calc_dir</em>, <em>copy_chgcar=True</em>, <em>nbands_factor=1.2</em>, <em>standardize=False</em>, <em>sym_prec=0.1</em>, <em>international_monoclinic=True</em>, <em>reciprocal_density=100</em>, <em>kpoints_line_density=20</em>, <em>small_gap_multiply=None</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPNonSCFSet.from_prev_calc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.from_prev_calc" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate a set of Vasp input files for NonSCF calculations from a
directory of previous static Vasp run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prev_calc_dir</strong> (<em>str</em>) – The directory contains the outputs(
vasprun.xml and OUTCAR) of previous vasp run.</p></li>
<li><p><strong>copy_chgcar</strong> – Whether to copy the old CHGCAR. Defaults to True.</p></li>
<li><p><strong>nbands_factor</strong> (<em>float</em>) – Multiplicative factor for NBANDS. Choose a
higher number if you are doing an LOPTICS calculation.</p></li>
<li><p><strong>standardize</strong> (<em>float</em>) – Whether to standardize to a primitive
standard cell. Defaults to False.</p></li>
<li><p><strong>sym_prec</strong> (<em>float</em>) – Tolerance for symmetry finding. If not 0,
the final structure from the previous run will be symmetrized
to get a primitive standard cell. Set to 0 if you don’t want
that.</p></li>
<li><p><strong>international_monoclinic</strong> (<em>bool</em>) – Whether to use international
convention (vs Curtarolo) for monoclinic. Defaults True.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume in uniform mode (defaults to 100)</p></li>
<li><p><strong>kpoints_line_density</strong> (<em>int</em>) – density of k-mesh in line mode
(defaults to 20)</p></li>
<li><p><strong>small_gap_multiply</strong> (<em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – If the gap is less than
1st index, multiply the default reciprocal_density by the 2nd
index.</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by MPNonSCFSet,
other than structure, prev_incar and prev_chgcar which
are determined from the prev_calc_dir.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPNonSCFSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPNonSCFSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPRelaxSet">
<em class="property">class </em><code class="descname">MPRelaxSet</code><span class="sig-paren">(</span><em>structure</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPRelaxSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.DictSet</span></code></a></p>
<p>Implementation of VaspInputSet utilizing parameters in the public
Materials Project. Typically, the pseudopotentials chosen contain more
electrons than the MIT parameters, and the k-point grid is ~50% more dense.
The LDAUU parameters are also different due to the different psps used,
which result in different fitted values.</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPRelaxSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPSOCSet">
<em class="property">class </em><code class="descname">MPSOCSet</code><span class="sig-paren">(</span><em>structure</em>, <em>saxis=(0</em>, <em>0</em>, <em>1)</em>, <em>prev_incar=None</em>, <em>reciprocal_density=100</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPSOCSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPStaticSet" title="pymatgen.io.vasp.sets.MPStaticSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPStaticSet</span></code></a></p>
<p>Init a MPSOCSet.</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>) – the structure must have the ‘magmom’ site
property and each magnetic moment value must have 3
components. eg:- magmom = [[0,0,2], …]</p></li>
<li><p><strong>saxis</strong> (<em>tuple</em>) – magnetic moment orientation</p></li>
<li><p><strong>prev_incar</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><em>Incar</em></a>) – Incar file from previous run.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume (defaults to 100)</p></li>
<li><p><strong>**kwargs</strong> – kwargs supported by MPVaspInputSet.</p></li>
</ul>
</dd>
</dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.sets.MPSOCSet.from_prev_calc">
<em class="property">classmethod </em><code class="descname">from_prev_calc</code><span class="sig-paren">(</span><em>prev_calc_dir</em>, <em>copy_chgcar=True</em>, <em>nbands_factor=1.2</em>, <em>standardize=False</em>, <em>sym_prec=0.1</em>, <em>international_monoclinic=True</em>, <em>reciprocal_density=100</em>, <em>small_gap_multiply=None</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPSOCSet.from_prev_calc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.from_prev_calc" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate a set of Vasp input files for SOC calculations from a
directory of previous static Vasp run. SOC calc requires all 3
components for MAGMOM for each atom in the structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prev_calc_dir</strong> (<em>str</em>) – The directory contains the outputs(
vasprun.xml and OUTCAR) of previous vasp run.</p></li>
<li><p><strong>copy_chgcar</strong> – Whether to copy the old CHGCAR. Defaults to True.</p></li>
<li><p><strong>nbands_factor</strong> (<em>float</em>) – Multiplicative factor for NBANDS. Choose a
higher number if you are doing an LOPTICS calculation.</p></li>
<li><p><strong>standardize</strong> (<em>float</em>) – Whether to standardize to a primitive
standard cell. Defaults to False.</p></li>
<li><p><strong>sym_prec</strong> (<em>float</em>) – Tolerance for symmetry finding. If not 0,
the final structure from the previous run will be symmetrized
to get a primitive standard cell. Set to 0 if you don’t want
that.</p></li>
<li><p><strong>international_monoclinic</strong> (<em>bool</em>) – Whether to use international
convention (vs Curtarolo) for monoclinic. Defaults True.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume (defaults to 100)</p></li>
<li><p><strong>small_gap_multiply</strong> (<em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – If the gap is less than
1st index, multiply the default reciprocal_density by the 2nd
index.</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by MPSOCSet,
other than structure, prev_incar and prev_chgcar which
are determined from the prev_calc_dir.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPSOCSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MPStaticSet">
<em class="property">class </em><code class="descname">MPStaticSet</code><span class="sig-paren">(</span><em>structure</em>, <em>prev_incar=None</em>, <em>prev_kpoints=None</em>, <em>lepsilon=False</em>, <em>lcalcpol=False</em>, <em>reciprocal_density=100</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPStaticSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Run a static calculation.</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 from previous run.</p></li>
<li><p><strong>prev_incar</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><em>Incar</em></a>) – Incar file from previous run.</p></li>
<li><p><strong>prev_kpoints</strong> (<a class="reference internal" href="pymatgen.io.vasp.inputs.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><em>Kpoints</em></a>) – Kpoints from previous run.</p></li>
<li><p><strong>lepsilon</strong> (<em>bool</em>) – Whether to add static dielectric calculation</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – For static calculations,
we usually set the reciprocal density by volume. This is a
convenience arg to change that, rather than using
user_kpoints_settings. Defaults to 100, which is ~50% more than
that of standard relaxation calculations.</p></li>
<li><p><strong>**kwargs</strong> – kwargs supported by MPRelaxSet.</p></li>
</ul>
</dd>
</dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.sets.MPStaticSet.from_prev_calc">
<em class="property">classmethod </em><code class="descname">from_prev_calc</code><span class="sig-paren">(</span><em>prev_calc_dir</em>, <em>standardize=False</em>, <em>sym_prec=0.1</em>, <em>international_monoclinic=True</em>, <em>reciprocal_density=100</em>, <em>small_gap_multiply=None</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MPStaticSet.from_prev_calc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.from_prev_calc" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate a set of Vasp input files for static calculations from a
directory of previous Vasp run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prev_calc_dir</strong> (<em>str</em>) – Directory containing the outputs(
vasprun.xml and OUTCAR) of previous vasp run.</p></li>
<li><p><strong>standardize</strong> (<em>float</em>) – Whether to standardize to a primitive
standard cell. Defaults to False.</p></li>
<li><p><strong>sym_prec</strong> (<em>float</em>) – Tolerance for symmetry finding. If not 0,
the final structure from the previous run will be symmetrized
to get a primitive standard cell. Set to 0 if you don’t want
that.</p></li>
<li><p><strong>international_monoclinic</strong> (<em>bool</em>) – Whether to use international
convention (vs Curtarolo) for monoclinic. Defaults True.</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – density of k-mesh by reciprocal
volume (defaults to 100)</p></li>
<li><p><strong>small_gap_multiply</strong> (<em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – If the gap is less than
1st index, multiply the default reciprocal_density by the 2nd
index.</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by MPStaticSet,
other than prev_incar and prev_structure and prev_kpoints which
are determined from the prev_calc_dir.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPStaticSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MPStaticSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes out a KPOINTS file using the fully automated grid method. Uses
Gamma centered meshes for hexagonal cells and Monk 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>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLElasticSet">
<em class="property">class </em><code class="descname">MVLElasticSet</code><span class="sig-paren">(</span><em>structure</em>, <em>potim=0.015</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLElasticSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>MVL denotes VASP input sets that are implemented by the Materials Virtual
Lab (<a class="reference external" href="http://www.materialsvirtuallab.org">http://www.materialsvirtuallab.org</a>) for various research.</p>
<p>This input set is used to calculate elastic constants in VASP. It is used
in the following work:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>Z. Deng, Z. Wang, I.-H. Chu, J. Luo, S. P. Ong.
“Elastic Properties of Alkali Superionic Conductor Electrolytes
from First Principles Calculations”, J. Electrochem. Soc.
2016, 163(2), A67-A74. doi: 10.1149/2.0061602jes
</pre></div>
</div>
<p>To read the elastic constants, you may use the Outcar class which parses the
elastic constants.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>scale</strong> (<em>float</em>) – POTIM parameter. The default of 0.015 is usually fine,
but some structures may require a smaller step.</p></li>
<li><p><strong>user_incar_settings</strong> (<em>dict</em>) – A dict specifying additional incar
settings.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLGBSet">
<em class="property">class </em><code class="descname">MVLGBSet</code><span class="sig-paren">(</span><em>structure</em>, <em>k_product=40</em>, <em>slab_mode=False</em>, <em>is_metal=True</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLGBSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Class for writing a vasp input files for grain boundary calculations, slab
or bulk.</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>) – provide the structure</p></li>
<li><p><strong>k_product</strong> – Kpoint number * length for a & b directions, also for c
direction in bulk calculations. Default to 40.</p></li>
<li><p><strong>slab_mode</strong> (<em>bool</em>) – Defaults to False. Use default (False) for a
bulk supercell. Use True if you are performing calculations on a
slab-like (i.e., surface) of the GB, for example, when you are
calculating the work of separation.</p></li>
<li><p><strong>is_metal</strong> (<em>bool</em>) – Defaults to True. This determines whether an ISMEAR of
1 is used (for metals) or not (for insulators and semiconductors)
by default. Note that it does <em>not</em> override user_incar_settings,
which can be set by the user to be anything desired.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <code class="xref py py-class docutils literal notranslate"><span class="pre">DictVaspInputSet</span></code>.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGBSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGBSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>k_product, default to 40, is kpoint number * length for a & b
directions, also for c direction in bulk calculations
Automatic mesh & Gamma is the default setting.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLGWSet">
<em class="property">class </em><code class="descname">MVLGWSet</code><span class="sig-paren">(</span><em>structure</em>, <em>prev_incar=None</em>, <em>nbands=None</em>, <em>potcar_functional='PBE_54'</em>, <em>reciprocal_density=100</em>, <em>mode='STATIC'</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLGWSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.DictSet</span></code></a></p>
<p>MVL denotes VASP input sets that are implemented by the Materials Virtual
Lab (<a class="reference external" href="http://www.materialsvirtuallab.org">http://www.materialsvirtuallab.org</a>) for various research. This is a
flexible input set for GW calculations.</p>
<p>Note that unlike all other input sets in this module, the PBE_54 series of
functional is set as the default. These have much improved performance for
GW calculations.</p>
<p>A typical sequence is mode=”STATIC” -> mode=”DIAG” -> mode=”GW” ->
mode=”BSE”. For all steps other than the first one (static), the
recommendation is to use from_prev_calculation on the preceding run in
the series.</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>) – Input structure.</p></li>
<li><p><strong>prev_incar</strong> (<em>Incar/string</em>) – Incar file from previous run.</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – Supported modes are “STATIC” (default), “DIAG”, “GW”,
and “BSE”.</p></li>
<li><p><strong>nbands</strong> (<em>int</em>) – For subsequent calculations, it is generally
recommended to perform NBANDS convergence starting from the
NBANDS of the previous run for DIAG, and to use the exact same
NBANDS for GW and BSE. This parameter is used by
from_previous_calculation to set nband.</p></li>
<li><p><strong>potcar_functional</strong> (<em>str</em>) – Defaults to “PBE_54”.</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by DictSet. Typically,
user_incar_settings is a commonly used option.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGWSet.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-08, 'IBRION': -1, 'ICHARG': 1, 'ISMEAR': 0, 'ISPIN': 2, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': True, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'PREC': 'Accurate', 'SIGMA': 0.01}, 'KPOINTS': {'reciprocal_density': 100}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag_sv_GW', 'Al': 'Al_GW', 'Ar': 'Ar_GW', 'As': 'As_GW', 'At': 'At_d_GW', 'Au': 'Au_sv_GW', 'B': 'B_GW', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv_GW', 'Bi': 'Bi_d_GW', 'Br': 'Br_GW', 'C': 'C_GW', 'Ca': 'Ca_sv_GW', 'Cd': 'Cd_sv_GW', 'Ce': 'Ce_GW', 'Cl': 'Cl_GW', 'Co': 'Co_sv_GW', 'Cr': 'Cr_sv_GW', 'Cs': 'Cs_sv_GW', 'Cu': 'Cu_sv_GW', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F_GW', 'Fe': 'Fe_sv_GW', 'Ga': 'Ga_d_GW', 'Gd': 'Gd', 'Ge': 'Ge_d_GW', 'H': 'H_GW', 'He': 'He_GW', 'Hf': 'Hf_sv_GW', 'Hg': 'Hg_sv_GW', 'Ho': 'Ho_3', 'I': 'I_GW', 'In': 'In_d_GW', 'Ir': 'Ir_sv_GW', 'K': 'K_sv_GW', 'Kr': 'Kr_GW', 'La': 'La_GW', 'Li': 'Li_sv_GW', 'Lu': 'Lu_3', 'Mg': 'Mg_sv_GW', 'Mn': 'Mn_sv_GW', 'Mo': 'Mo_sv_GW', 'N': 'N_GW', 'Na': 'Na_sv_GW', 'Nb': 'Nb_sv_GW', 'Nd': 'Nd_3', 'Ne': 'Ne_GW', 'Ni': 'Ni_sv_GW', 'Np': 'Np', 'O': 'O_GW', 'Os': 'Os_sv_GW', 'P': 'P_GW', 'Pa': 'Pa', 'Pb': 'Pb_d_GW', 'Pd': 'Pd_sv_GW', 'Pm': 'Pm_3', 'Po': 'Po_d_GW', 'Pr': 'Pr_3', 'Pt': 'Pt_sv_GW', 'Pu': 'Pu', 'Rb': 'Rb_sv_GW', 'Re': 'Re_sv_GW', 'Rh': 'Rh_sv_GW', 'Rn': 'Rn_d_GW', 'Ru': 'Ru_sv_GW', 'S': 'S_GW', 'Sb': 'Sb_d_GW', 'Sc': 'Sc_sv_GW', 'Se': 'Se_GW', 'Si': 'Si_GW', 'Sm': 'Sm_3', 'Sn': 'Sn_d_GW', 'Sr': 'Sr_sv_GW', 'Ta': 'Ta_sv_GW', 'Tb': 'Tb_3', 'Tc': 'Tc_sv_GW', 'Te': 'Te_GW', 'Th': 'Th', 'Ti': 'Ti_sv_GW', 'Tl': 'Tl_d_GW', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv_GW', 'W': 'W_sv_GW', 'Xe': 'Xe_GW', 'Y': 'Y_sv_GW', 'Yb': 'Yb_2', 'Zn': 'Zn_sv_GW', 'Zr': 'Zr_sv_GW'}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES">
<code class="descname">SUPPORTED_MODES</code><em class="property"> = ('DIAG', 'GW', 'STATIC', 'BSE')</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc">
<em class="property">classmethod </em><code class="descname">from_prev_calc</code><span class="sig-paren">(</span><em>prev_calc_dir</em>, <em>copy_wavecar=True</em>, <em>mode='DIAG'</em>, <em>nbands_factor=5</em>, <em>ncores=16</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLGWSet.from_prev_calc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate a set of Vasp input files for GW or BSE calculations from a
directory of previous Exact Diag Vasp run.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>prev_calc_dir</strong> (<em>str</em>) – The directory contains the outputs(
vasprun.xml of previous vasp run.</p></li>
<li><p><strong>copy_wavecar</strong> – Whether to copy the old WAVECAR, WAVEDER and
associated files. Defaults to True.</p></li>
<li><p><strong>mode</strong> (<em>str</em>) – Supported modes are “STATIC”, “DIAG” (default), “GW”,
and “BSE”.</p></li>
<li><p><strong>nbands_factor</strong> (<em>int</em>) – Multiplicative factor for NBANDS. Only applies
if mode==”DIAG”. Need to be tested for convergence.</p></li>
<li><p><strong>ncores</strong> (<em>int</em>) – numbers of cores you do calculations. VASP will alter
NBANDS if it was not dividable by ncores. Only applies
if mode==”DIAG”.</p></li>
<li><p><strong>**kwargs</strong> – All kwargs supported by MVLGWSet,
other than structure, prev_incar and mode, which
are determined from the prev_calc_dir.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGWSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLGWSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><p>Generate gamma center k-points mesh grid for GW calc,
which is requested by GW calculation.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLNPTMDSet">
<em class="property">class </em><code class="descname">MVLNPTMDSet</code><span class="sig-paren">(</span><em>structure</em>, <em>start_temp</em>, <em>end_temp</em>, <em>nsteps</em>, <em>time_step=2</em>, <em>spin_polarized=False</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLNPTMDSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MITMDSet" title="pymatgen.io.vasp.sets.MITMDSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MITMDSet</span></code></a></p>
<p>Class for writing a vasp md run in NPT ensemble.</p>
<p class="rubric">Notes</p>
<p>To eliminate Pulay stress, the default ENCUT is set to a rather
large value of ENCUT, which is 1.5 * ENMAX.</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>) – input structure.</p></li>
<li><p><strong>start_temp</strong> (<em>int</em>) – Starting temperature.</p></li>
<li><p><strong>end_temp</strong> (<em>int</em>) – Final temperature.</p></li>
<li><p><strong>nsteps</strong> (<em>int</em>) – Number of time steps for simulations. NSW parameter.</p></li>
<li><p><strong>time_step</strong> (<em>int</em>) – The time step for the simulation. The POTIM
parameter. Defaults to 2fs.</p></li>
<li><p><strong>spin_polarized</strong> (<em>bool</em>) – Whether to do spin polarized calculations.
The ISPIN parameter. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLRelax52Set">
<em class="property">class </em><code class="descname">MVLRelax52Set</code><span class="sig-paren">(</span><em>structure</em>, <em>potcar_functional='PBE_52'</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLRelax52Set"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.DictSet</span></code></a></p>
<p>Implementation of VaspInputSet utilizing the public Materials Project
parameters for INCAR & KPOINTS and VASP’s recommended PAW potentials for
POTCAR.</p>
<dl class="simple">
<dt>Keynotes from VASP manual:</dt><dd><ol class="arabic simple">
<li><p>Recommended potentials for calculations using vasp.5.2+</p></li>
<li><dl class="simple">
<dt>If dimers with short bonds are present in the compound (O2, CO,</dt><dd><p>N2, F2, P2, S2, Cl2), it is recommended to use the h potentials.
Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h</p>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>Released on Oct 28, 2018 by VASP. Please refer to VASP</dt><dd><p>Manual 1.2, 1.3 & 10.2.1 for more details.</p>
</dd>
</dl>
</li>
</ol>
</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>potcar_functional</strong> (<em>str</em>) – choose from “PBE_52” and “PBE_54”.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG">
<code class="descname">CONFIG</code><em class="property"> = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 5, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At_d', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}}</em><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLScanRelaxSet">
<em class="property">class </em><code class="descname">MVLScanRelaxSet</code><span class="sig-paren">(</span><em>structure</em>, <em>potcar_functional='PBE_52'</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLScanRelaxSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Class for writing a relax input set using Strongly Constrained and
Appropriately Normed (SCAN) semilocal density functional.</p>
<p class="rubric">Notes</p>
<ol class="arabic simple">
<li><p>This functional is only available from VASP.5.4.3 upwards.</p></li>
</ol>
<p>2. Meta-GGA calculations require POTCAR files that include
information on the kinetic energy density of the core-electrons,
i.e. “PBE_52” or “PBE_54”. Make sure the POTCAR including the
following lines (see VASP wiki for more details):</p>
<blockquote>
<div><p>$ grep kinetic POTCAR
kinetic energy-density
mkinetic energy-density pseudized
kinetic energy density (partial)</p>
</div></blockquote>
<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>potcar_functional</strong> (<em>str</em>) – choose from “PBE_52” and “PBE_54”.</p></li>
<li><p><strong>vdw</strong> (<em>str</em>) – set “rVV10” to enable SCAN+rVV10, which is a versatile
van der Waals density functional by combing the SCAN functional
with the rVV10 non-local correlation functional.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.MVLSlabSet">
<em class="property">class </em><code class="descname">MVLSlabSet</code><span class="sig-paren">(</span><em>structure</em>, <em>k_product=50</em>, <em>bulk=False</em>, <em>auto_dipole=False</em>, <em>set_mix=True</em>, <em>sort_structure=True</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLSlabSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="pymatgen.io.vasp.sets.MPRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.vasp.sets.MPRelaxSet</span></code></a></p>
<p>Class for writing a set of slab vasp runs,
including both slabs (along the c direction) and orient unit cells (bulk),
to ensure the same KPOINTS, POTCAR and INCAR criterion.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>k_product</strong> – default to 50, kpoint number * length for a & b directions,
also for c direction in bulk calculations</p></li>
<li><p><strong>bulk</strong> (<em>bool</em>) – Set to True for bulk calculation. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Other kwargs supported by <a class="reference internal" href="#pymatgen.io.vasp.sets.DictSet" title="pymatgen.io.vasp.sets.DictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DictSet</span></code></a>.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.vasp.sets.MVLSlabSet.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><em>verbosity=2</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#MVLSlabSet.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.MVLSlabSet.kpoints">
<code class="descname">kpoints</code><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.kpoints" title="Permalink to this definition">¶</a></dt>
<dd><dl class="simple">
<dt>k_product, default to 50, is kpoint number * length for a & b</dt><dd><p>directions, also for c direction in bulk calculations</p>
</dd>
</dl>
<p>Automatic mesh & Gamma is the default setting.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.vasp.sets.VaspInputSet">
<em class="property">class </em><code class="descname">VaspInputSet</code><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#VaspInputSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet" 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>Base class representing a set of Vasp input parameters with a structure
supplied as init parameters. Typically, you should not inherit from this
class. Start from DictSet or MPRelaxSet or MITRelaxSet.</p>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.VaspInputSet.all_input">
<code class="descname">all_input</code><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.all_input" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.vasp.sets.VaspInputSet.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><em>verbosity=2</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#VaspInputSet.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.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.sets.VaspInputSet.get_vasp_input">
<code class="descname">get_vasp_input</code><span class="sig-paren">(</span><span class="sig-paren">)</span> → pymatgen.io.vasp.inputs.VaspInput<a class="reference internal" href="_modules/pymatgen/io/vasp/sets.html#VaspInputSet.get_vasp_input"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>VaspInput</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.vasp.sets.VaspInputSet.incar">
<code class="descname">incar</code><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar" title="Permalink to this definition">¶</a></dt>
<dd><p>Incar object</p>
</dd></dl>