mirror of https://github.com/QMCPACK/qmcpack.git
140 lines
6.2 KiB
XML
140 lines
6.2 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-fcc-S4-dmc" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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DMC for NiO-fcc-S4-tw0
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</application>
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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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3.94055 3.94055 7.8811
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3.94055 3.94055 -7.8811
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-7.8811 7.8811 0
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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="16">
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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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0.75 0.25 0
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0.75 0.25 0.5
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0.75 0.75 0.25
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0.75 0.75 0.75
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0.25 0.75 0
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0.25 0.25 0.25
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0.25 0.75 0.5
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0.25 0.25 0.75
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0 0 0
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0 0 0.5
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0 0.5 0.25
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0 0.5 0.75
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0.5 0.5 0
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0.5 0 0.25
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0.5 0.5 0.5
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0.5 0 0.75
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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O O O O O O O O
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Ni Ni Ni Ni Ni Ni 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="96">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="96">
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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="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S4.h5" source="i" tilematrix="1 0 0 0 1 1 0 2 -2" twistnum="-1" gpu="yes" meshfactor="0.9" precision="float" twist="0 0 0">
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<slaterdeterminant>
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<determinant id="updet" size="96" 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="96" 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="4.826168">
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<coefficients id="uu" type="Array"> 0.278468991 0.1973071379 0.1380196483 0.0962411734 0.06455567978 0.0411447342 0.02520627957 0.01492962408 0.007679632861 0.003367267561</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="4.826168">
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<coefficients id="ud" type="Array"> 0.3670788611 0.228875539 0.1561073024 0.1058799901 0.0682570676 0.04200771079 0.02558389981 0.0150999537 0.007766475127 0.003437354669</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="4.826168">
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<coefficients id="O" type="Array"> -0.420884981 -0.3805894633 -0.3092981021 -0.2303498704 -0.1581983456 -0.08976738723 -0.04211966871 -0.02078446667 -0.01056448804 -0.00267208059</coefficients>
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</correlation>
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<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.826168">
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<coefficients id="Ni" type="Array"> -1.997105887 -1.80449859 -1.364638625 -0.9144116493 -0.5579529558 -0.3111785972 -0.1609580353 -0.07449336172 -0.02960155758 -0.007495931486</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="Ni" href="${PP_DIR}/Ni.opt.xml"/>
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<pseudo elementType="O" href="${PP_DIR}/O.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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" 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="targetwalkers"> 32000 </parameter-->
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<!--parameter name="max_walkers"> 0 </parameter-->
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<parameter name="debug_disable_branching"> yes </parameter>
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<parameter name="warmupSteps"> 250 </parameter>
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<parameter name="timestep"> 0.001 </parameter>
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<parameter name="steps"> 5 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> yes </parameter>
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<parameter name="blocks_between_recompute"> 5 </parameter>
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</qmc>
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</simulation>
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