mirror of https://github.com/QMCPACK/qmcpack.git
102 lines
4.5 KiB
XML
102 lines
4.5 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="NiO-vmc-ref" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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DMC for NiO-fcc-S1-tw0
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</application>
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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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3.94055 3.94055 7.8811
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7.8811 3.94055 3.94055
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3.94055 7.8811 3.94055
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</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="O">
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<parameter name="charge">6.000000</parameter>
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<parameter name="valence">6.000000</parameter>
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<parameter name="atomicnumber">8.000000</parameter>
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</group>
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<group name="Ni">
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<parameter name="charge">18</parameter>
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<parameter name="valence">18</parameter>
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<parameter name="atomicnumber">28</parameter>
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</group>
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<attrib name="position" datatype="posArray" condition="1">
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0.25 0.25 0.25
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0.75 0.75 0.75
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0 0 0
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0.5 0.5 0.5
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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O O Ni Ni
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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="24">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="24">
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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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<determinantset type="einspline" href="../NiO-fcc-supertwist111-supershift000-S1.h5" source="i" tilematrix="1 0 0 1 0 1 1 1 0" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
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<slaterdeterminant>
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<determinant id="updet" size="24" ref="updet">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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<determinant id="downdet" size="24" ref="downdet">
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<occupation mode="ground" spindataset="1">
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</occupation>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="10" rcut="2.7863896266">
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<coefficients id="uu" type="Array"> 0.2333587476 0.1830945437 0.1410990841 0.1066312951 0.07890475948 0.05636902789 0.0379767331 0.02317224679 0.0116099412 0.004697729958</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="2.7863896266">
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<coefficients id="ud" type="Array"> 0.3367887154 0.2383948429 0.1735912697 0.1288254442 0.09481235487 0.06737148479 0.044922548 0.02699489859 0.01336120953 0.005237058987</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
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<correlation elementType="O" cusp="0.0" size="10" rcut="2.7863896266">
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<coefficients id="O" type="Array"> -0.3323098724 -0.3120385844 -0.2798734518 -0.2368735567 -0.1908385684 -0.1497975113 -0.1170291672 -0.08247613839 -0.05035672331 -0.026451359</coefficients>
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</correlation>
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<correlation elementType="Ni" cusp="0.0" size="10" rcut="2.7863896266">
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<coefficients id="Ni" type="Array"> -1.683382696 -1.612119212 -1.448933884 -1.211250521 -0.9510940127 -0.7029612381 -0.4846516623 -0.303803289 -0.1618688927 -0.07263072191</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
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<pseudo elementType="O" href="../O.ncpp.xml"/>
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<pseudo elementType="Ni" href="../Ni.opt.xml"/>
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</pairpot>
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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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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no" />
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<parameter name="walkers"> 1 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 4 </parameter>
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<parameter name="steps"> 400 </parameter>
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<parameter name="blocks"> 100 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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</qmc>
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</simulation>
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