9.3 Sample INPUT.txt files

Fixed-composition USPEX calculation (calculationType=300):

<div class="highlight"><pre><span></span><span class="n">PARAMETERS</span><span class="w"> </span><span class="s">EVOLUTIONARY</span><span class="w"> </span><span class="s">ALGORITHM</span><span class="w"></span> <span class="c">% Example of the short input, using most options as defaults</span><span class="w"></span> <span class="c">% atomType</span><span class="w"></span> <span class="n">Mg</span><span class="w"> </span><span class="s">Al</span><span class="w"> </span><span class="s">O</span><span class="w"></span> <span class="c">% EndAtomType</span><span class="w"></span> <span class="c">% numSpecies</span><span class="w"></span> <span class="n">2</span><span class="w"> </span><span class="s">4</span><span class="w"> </span><span class="s">8</span><span class="w"></span> <span class="c">% EndNumSpecies</span><span class="w"></span> <span class="n">50</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">numGenerations</span><span class="w"></span> <span class="mf">50.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">ExternalPressure</span><span class="w"></span> <span class="c">% abinitioCode</span><span class="w"></span> <span class="n">3</span><span class="w"> </span><span class="s">3</span><span class="w"> </span><span class="s">3</span><span class="w"> </span><span class="s">3</span><span class="w"> </span><span class="s">3</span><span class="w"></span> <span class="c">% ENDabinit</span><span class="w"></span> <span class="c">% commandExecutable</span><span class="w"></span> <span class="n">gulp</span><span class="w"> </span><span class="o">&lt;</span><span class="w"> </span><span class="nb">input</span><span class="w"> </span><span class="o">&gt;</span><span class="w"> </span><span class="n">output</span><span class="w"></span> <span class="c">% EndExecutable</span><span class="w"></span> </pre></div>

Variable-composition USPEX calculation (calculationType=301):

<div class="highlight"><pre><span></span><span class="n">USPEX</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">calculationMethod</span><span class="w"> </span><span class="s">(USPEX,</span><span class="w"> </span><span class="s">VCNEB,</span><span class="w"> </span><span class="s">META)</span><span class="w"></span> <span class="n">301</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">calculationType</span><span class="w"> </span><span class="s">(dimension:</span><span class="w"> </span><span class="s">0-3</span><span class="p">;</span><span class="w"> </span><span class="n">molecule</span><span class="p">:</span><span class="w"> </span><span class="mi">0</span><span class="o">/</span><span class="mi">1</span><span class="p">;</span><span class="w"> </span><span class="n">varcomp</span><span class="p">:</span><span class="w"> </span><span class="mi">0</span><span class="o">/</span><span class="mi">1</span><span class="p">)</span><span class="w"></span> <span class="n">1</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">AutoFrac</span><span class="w"></span> <span class="c">% atomType</span><span class="w"></span> <span class="n">Mo</span><span class="w"> </span><span class="s">B</span><span class="w"></span> <span class="c">% EndAtomType</span><span class="w"></span> <span class="c">% numSpecies</span><span class="w"></span> <span class="n">1</span><span class="w"> </span><span class="s">0</span><span class="w"></span> <span class="n">0</span><span class="w"> </span><span class="s">1</span><span class="w"></span> <span class="c">% EndNumSpecies</span><span class="w"></span> <span class="n">80</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">populationSize</span><span class="w"></span> <span class="n">200</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">initialPopSize</span><span class="w"></span> <span class="n">60</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">numGenerations</span><span class="w"></span> <span class="n">20</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">stopCrit</span><span class="w"></span> <span class="n">11</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">firstGeneMax</span><span class="w"></span> <span class="n">8</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">minAt</span><span class="w"></span> <span class="n">18</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">maxAt</span><span class="w"></span> <span class="c">% abinitioCode</span><span class="w"></span> <span class="n">3</span><span class="w"> </span><span class="s">3</span><span class="w"> </span><span class="s">3</span><span class="w"></span> <span class="c">% ENDabinit</span><span class="w"></span> <span class="c">% commandExecutable</span><span class="w"></span> <span class="n">gulp</span><span class="w"> </span><span class="o">&lt;</span><span class="w"> </span><span class="nb">input</span><span class="w"> </span><span class="o">&gt;</span><span class="w"> </span><span class="n">output</span><span class="w"></span> <span class="c">% EndExecutable</span><span class="w"></span> </pre></div>

Evolutionary metadynamics (calculationMethod=META):

<div class="highlight"><pre><span></span><span class="n">META</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">calculationMethod</span><span class="w"> </span><span class="s">(USPEX,</span><span class="w"> </span><span class="s">VCNEB,</span><span class="w"> </span><span class="s">META)</span><span class="w"></span> <span class="n">301</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">calculationType</span><span class="w"> </span><span class="s">(dimension:</span><span class="w"> </span><span class="s">0-3</span><span class="p">;</span><span class="w"> </span><span class="n">molecule</span><span class="p">:</span><span class="w"> </span><span class="mi">0</span><span class="o">/</span><span class="mi">1</span><span class="p">;</span><span class="w"> </span><span class="n">varcomp</span><span class="p">:</span><span class="w"> </span><span class="mi">0</span><span class="o">/</span><span class="mi">1</span><span class="p">)</span><span class="w"></span> <span class="mf">0.0001</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">ExternalPressure</span><span class="w"></span> <span class="n">16</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">maxAt</span><span class="w"></span> <span class="mf">2.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">minVectorLength</span><span class="w"></span> <span class="mf">8.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">maxVectorLength</span><span class="w"></span> <span class="n">15</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">populationSize</span><span class="w"></span> <span class="n">40</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">numGenerations</span><span class="w"></span> <span class="mf">3.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">mutationDegree</span><span class="w"></span> <span class="mf">250.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">GaussianHeight</span><span class="w"></span> <span class="mf">0.3</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">GaussianWidth</span><span class="w"></span> <span class="n">2</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">FullRelax</span><span class="w"></span> <span class="n">abinitioCode</span><span class="w"></span> <span class="s">1</span><span class="w"> </span><span class="s">1</span><span class="w"> </span><span class="s">1</span><span class="w"> </span><span class="s">(1</span><span class="w"> </span><span class="s">1)</span><span class="w"></span> <span class="n">ENDabinit</span><span class="w"></span> <span class="s">%</span><span class="w"> </span><span class="s">KresolStart</span><span class="w"></span> <span class="mf">0.12</span><span class="w"> </span><span class="mf">0.10</span><span class="w"> </span><span class="mf">0.09</span><span class="w"> </span><span class="mf">0.10</span><span class="w"> </span><span class="mf">0.08</span><span class="w"></span> <span class="c">% Kresolend</span><span class="w"></span> <span class="c">% commandExecutable</span><span class="w"></span> <span class="n">mpirun</span><span class="w"> </span><span class="o">-</span><span class="n">np</span><span class="w"> </span><span class="mi">4</span><span class="w"> </span><span class="n">vasp</span><span class="w"> </span><span class="o">&gt;</span><span class="w"> </span><span class="nb">log</span><span class="w"></span> <span class="c">% EndExecutable</span><span class="w"></span> </pre></div>

VCNEB calculation (calculationMethod=VCNEB):

<div class="highlight"><pre><span></span><span class="n">VCNEB</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">calculationMethod</span><span class="w"></span> <span class="c">% numSpecies</span><span class="w"></span> <span class="n">4</span><span class="w"></span> <span class="s">%</span><span class="w"> </span><span class="s">EndNumSpecies</span><span class="w"></span> <span class="c">% atomType</span><span class="w"></span> <span class="n">Ar</span><span class="w"></span> <span class="s">%</span><span class="w"> </span><span class="s">EndAtomType</span><span class="w"></span> <span class="mf">0.0</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">ExternalPressure</span><span class="w"></span> <span class="n">111</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">vcnebType</span><span class="w"></span> <span class="n">15</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">numImages</span><span class="w"></span> <span class="n">500</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">numSteps</span><span class="w"></span> <span class="n">1</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">optimizerType</span><span class="w"></span> <span class="n">2</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">optReadImages</span><span class="w"></span> <span class="n">3</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">optRelaxType</span><span class="w"></span> <span class="mf">0.25</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">dt</span><span class="w"></span> <span class="mf">0.003</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">ConvThreshold</span><span class="w"></span> <span class="mf">0.3</span><span class="w"> </span><span class="p">:</span><span class="w"> </span><span class="n">VarPathLength</span><span class="w"></span> <span class="n">3</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">K_min</span><span class="w"></span> <span class="n">6</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">K_max</span><span class="w"></span> <span class="n">0</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">optFreezing</span><span class="w"></span> <span class="n">0</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">optMethodCIDI</span><span class="w"></span> <span class="n">2</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">FormatType</span><span class="w"></span> <span class="n">10</span><span class="w"> </span><span class="s">:</span><span class="w"> </span><span class="s">PrintStep</span><span class="w"></span> <span class="n">abinitioCode</span><span class="w"></span> <span class="s">3</span><span class="w"></span> <span class="n">ENDabinit</span><span class="w"></span> <span class="s">%</span><span class="w"> </span><span class="s">commandExecutable</span><span class="w"></span> <span class="n">gulp</span><span class="w"> </span><span class="o">&lt;</span><span class="w"> </span><span class="nb">input</span><span class="w"> </span><span class="o">&gt;</span><span class="w"> </span><span class="n">output</span><span class="w"></span> <span class="c">% EndExecutable</span><span class="w"></span> </pre></div>