mirror of https://github.com/QMCPACK/qmcpack.git
1274 lines
50 KiB
XML
1274 lines
50 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-S256-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-S256-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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7.8811 39.4055 1.77635683940025e-15
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0 7.8811 -39.4055
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-39.4055 3.94055 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="1024">
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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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|
0.8671875 0.77734375 0.7734375
|
|
0.859375 0.8671875 0.671875
|
|
0.8515625 0.95703125 0.5703125
|
|
0.9921875 0.83984375 0.3984375
|
|
0.984375 0.9296875 0.296875
|
|
0.8046875 0.99609375 0.9609375
|
|
0.9609375 0.69921875 0.9921875
|
|
0.953125 0.7890625 0.890625
|
|
0.9453125 0.87890625 0.7890625
|
|
0.9375 0.96875 0.6875
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
O O O O O O O O
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
Ni Ni Ni Ni Ni Ni Ni Ni
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="i">
|
|
<group name="u" size="6144">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="6144">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<determinantset type="einspline" source="i" href="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S256.h5" tilematrix="3 7 -1 -2 4 2 -2 3 -8" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
|
<slaterdeterminant>
|
|
<determinant id="updet" size="6144" ref="updet">
|
|
<occupation mode="ground" spindataset="0">
|
|
</occupation>
|
|
</determinant>
|
|
<determinant id="downdet" size="6144" ref="downdet">
|
|
<occupation mode="ground" spindataset="1">
|
|
</occupation>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
|
|
<coefficients id="uu" type="Array"> 0.28622356 0.1947736865 0.1319544873 0.08893394669 0.05695575776 0.03565958405 0.0220695026 0.01296086466 0.006601006996 0.00278714433</coefficients>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
|
|
<coefficients id="ud" type="Array"> 0.3689309537 0.2226722029 0.1484296802 0.09617039126 0.0591878654 0.03660855878 0.02262411664 0.01322279598 0.006736329049 0.002871931038</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
|
<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
|
|
<coefficients id="O" type="Array"> -0.2249112633 -0.1847494689 -0.115481408 -0.04000122947 0.01731711068 0.05360131926 0.05983040879 0.03955999983 0.0173998007 0.005162164083</coefficients>
|
|
</correlation>
|
|
<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
|
|
<coefficients id="Ni" type="Array"> -1.64485534 -1.470658909 -1.078893976 -0.6878964509 -0.3907004509 -0.1962103494 -0.08512755539 -0.02752356864 -0.00401798318 0.0007665934444</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="O" href="${PP_DIR}/O.xml"/>
|
|
<pseudo elementType="Ni" href="${PP_DIR}/Ni.opt.xml"/>
|
|
</pairpot>
|
|
<constant name="IonIon" type="coulomb" source="i" target="i"/>
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
|
</hamiltonian>
|
|
|
|
|
|
<qmc method="vmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> no </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc method="vmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
|
<!--parameter name="max_walkers"> 0 </parameter-->
|
|
<parameter name="debug_disable_branching"> yes </parameter>
|
|
<parameter name="warmupSteps"> 250 </parameter>
|
|
<parameter name="timestep"> 0.001 </parameter>
|
|
<parameter name="steps"> 5 </parameter>
|
|
<parameter name="blocks"> 5 </parameter>
|
|
<parameter name="nonlocalmoves"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 5 </parameter>
|
|
</qmc>
|
|
</simulation>
|