mirror of https://github.com/QMCPACK/qmcpack.git
116 lines
6.8 KiB
XML
116 lines
6.8 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-j3-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"> 0.2230294761 0.1732899914 0.1317028115 0.0980018858 0.07273808874 0.05311322979 0.03705355035 0.02377537462 0.01231726905 0.004968681716</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"> 0.3473945274 0.2422887798 0.1688818645 0.1189892688 0.08518880549 0.06112369388 0.0422016772 0.02680774884 0.01376814895 0.005396431486</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"> -0.4843056855 -0.4434789683 -0.40074901 -0.3327400031 -0.2291643476 -0.128505217 -0.1106154523 -0.07592740791 -0.04880792306 -0.02530702877</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"> -1.950558046 -1.887613805 -1.736430195 -1.460555436 -1.086847473 -0.6374632996 -0.4680636144 -0.2886959568 -0.1604008031 -0.07235451084</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J3" type="eeI" function="polynomial" source="i" print="yes">
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<correlation ispecies="Ni" especies="u" isize="3" esize="3" rcut="2.7863896266">
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<coefficients id="uuNi" type="Array" optimize="yes"> 0.07182348426 0.01838788994 -0.1649319034 0.08465966309 0.3141303415 0.03141379078 -0.08281909238 0.08061991487 0.08340406018 -0.05263813529 0.07050895015 0.1158114408 -0.3738889572 -0.164505223 -0.1743609211 0.4773104758 0.1630925504 0.1756936184 0.06301841866 -0.1416478166 0.3370366072 0.03662256671 0.03172553535 0.1580889395 -0.04221780102 0.05718668183</coefficients>
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</correlation>
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<correlation ispecies="Ni" especies1="u" especies2="d" isize="3" esize="3" rcut="2.7863896266">
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<coefficients id="udNi" type="Array" optimize="yes"> 0.04733512537 -0.00448075489 -0.03395510092 0.2351175862 0.3308328175 -0.008790182644 0.02470271578 0.002590855125 -0.07692750155 -0.002100263427 0.3261284015 0.195214506 -0.6543714064 -0.4635509368 0.132321367 0.5654919227 0.1503410838 0.2353072701 0.1133148191 -0.3611278352 0.1566071059 0.2792211087 -0.03519881522 0.05159903952 0.1456931331 0.1924296804</coefficients>
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</correlation>
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<correlation ispecies="O" especies="u" isize="3" esize="3" rcut="2.7863896266">
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<coefficients id="uuO" type="Array" optimize="yes"> 0.05200876263 -0.003777057971 -0.02872640771 -0.02489896218 0.2113118666 0.05566838082 -0.04683937193 0.006090376636 -0.03799082831 -0.03854040017 -0.006975774698 -0.01214972482 -0.1915249255 0.1985477904 0.09689040656 0.236837539 0.1144275394 -0.03813598038 -0.0235520545 -0.1112696423 0.3803151164 0.06564954752 -0.03705090853 0.237016288 0.06515985558 0.03036018174</coefficients>
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</correlation>
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<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="2.7863896266">
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<coefficients id="udO" type="Array" optimize="yes"> 0.08730750983 -0.04012172061 -0.2779953648 0.1664944249 0.2911930339 0.06214092796 0.08519476809 0.01358815574 -0.05831586772 -0.2185635018 -0.02616171967 -0.1102533359 -0.3433310117 0.3462409071 0.05471261913 0.4507777109 0.1719305609 -0.03350963475 -0.04548853687 -0.167903626 0.8035979224 0.102995184 -0.05717565432 0.5418606179 0.09824669408 0.02301164583</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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