mirror of https://github.com/QMCPACK/qmcpack.git
57 lines
2.0 KiB
XML
57 lines
2.0 KiB
XML
<?xml version="1.0"?>
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<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<project id="InSe-S1-dmc" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="49154"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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7.653390614 0 0
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-3.826695307 6.628030697 0
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0 0 31.993061563
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</parameter>
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<parameter name="bconds">p p n </parameter>
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<parameter name="LR_dim_cutoff">30</parameter>
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<parameter name="LR_handler"> opt_breakup </parameter>
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</simulationcell>
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</qmcsystem>
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<particleset name="i" size="4">
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<group name="In">
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<parameter name="charge">3</parameter>
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<parameter name="valence">3</parameter>
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<parameter name="atomicnumber">49</parameter>
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</group>
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<group name="Se">
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<parameter name="charge">6.0000000000</parameter>
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<parameter name="valence">6.0000000000</parameter>
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<parameter name="atomicnumber">34</parameter>
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</group>
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<attrib name="position" datatype="posArray" condition="1">
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0.333333343 0.666666687 0.407000005
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0.333333343 0.666666687 0.592999995
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0.666666627 0.333333313 0.648000002
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0.666666627 0.333333313 0.351999998
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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In In Se Se
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="i">
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<group name="u" size="9">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="9">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<constant name="IonIon" type="coulomb" source="i" target="i"/>
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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</hamiltonian>
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</simulation>
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