mirror of https://github.com/QMCPACK/qmcpack.git
142 lines
6.6 KiB
XML
142 lines
6.6 KiB
XML
<?xml version="1.0"?>
|
|
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
|
|
<project id="NiO-fcc-S1-vmc-dmc" series="1">
|
|
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
|
DMC for NiO-fcc-S1-tw0
|
|
</application>
|
|
</project>
|
|
|
|
<!--random seed="49154"/-->
|
|
<qmcsystem>
|
|
<simulationcell>
|
|
<parameter name="lattice">
|
|
3.94055 3.94055 7.8811
|
|
7.8811 3.94055 3.94055
|
|
3.94055 7.8811 3.94055
|
|
</parameter>
|
|
<parameter name="bconds">p p p </parameter>
|
|
<parameter name="LR_dim_cutoff">15</parameter>
|
|
</simulationcell>
|
|
</qmcsystem>
|
|
<particleset name="i" size="4">
|
|
<group name="O">
|
|
<parameter name="charge">6.000000</parameter>
|
|
<parameter name="valence">6.000000</parameter>
|
|
<parameter name="atomicnumber">8.000000</parameter>
|
|
</group>
|
|
<group name="Ni">
|
|
<parameter name="charge">18</parameter>
|
|
<parameter name="valence">18</parameter>
|
|
<parameter name="atomicnumber">28</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray" condition="1">
|
|
0.25 0.25 0.25
|
|
0.75 0.75 0.75
|
|
0 0 0
|
|
0.5 0.5 0.5
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
O O Ni Ni
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="i">
|
|
<group name="u" size="24">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="24">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<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">
|
|
<slaterdeterminant>
|
|
<determinant id="updet" size="24" ref="updet">
|
|
<occupation mode="ground" spindataset="0">
|
|
</occupation>
|
|
</determinant>
|
|
<determinant id="downdet" size="24" 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="2.7863896266">
|
|
<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>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" size="10" rcut="2.7863896266">
|
|
<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>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
|
<correlation elementType="O" cusp="0.0" size="10" rcut="2.7863896266">
|
|
<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>
|
|
</correlation>
|
|
<correlation elementType="Ni" cusp="0.0" size="10" rcut="2.7863896266">
|
|
<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>
|
|
</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="O.ncpp.xml"/>
|
|
<pseudo elementType="Ni" href="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"> 16 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 4 </parameter>
|
|
<parameter name="steps"> 16 </parameter>
|
|
<parameter name="blocks"> 5 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> yes </parameter>
|
|
<parameter name="samples"> 32768 </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="targetwalkers"> 32768 </parameter>
|
|
<parameter name="warmupSteps"> 100 </parameter>
|
|
<parameter name="steps"> 40 </parameter>
|
|
<parameter name="blocks"> 400 </parameter>
|
|
<parameter name="timestep"> 0.01 </parameter>
|
|
<parameter name="reconfiguration"> no </parameter>
|
|
<parameter name="nonlocalmoves"> no </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="targetwalkers"> 32768 </parameter>
|
|
<parameter name="warmupSteps"> 100 </parameter>
|
|
<parameter name="steps"> 40 </parameter>
|
|
<parameter name="blocks"> 400 </parameter>
|
|
<parameter name="timestep"> 0.01 </parameter>
|
|
<parameter name="reconfiguration"> no </parameter>
|
|
<parameter name="nonlocalmoves"> v0 </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="targetwalkers"> 32768 </parameter>
|
|
<parameter name="warmupSteps"> 100 </parameter>
|
|
<parameter name="steps"> 40 </parameter>
|
|
<parameter name="blocks"> 400 </parameter>
|
|
<parameter name="timestep"> 0.01 </parameter>
|
|
<parameter name="reconfiguration"> no </parameter>
|
|
<parameter name="nonlocalmoves"> v1 </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="targetwalkers"> 32768 </parameter>
|
|
<parameter name="warmupSteps"> 100 </parameter>
|
|
<parameter name="steps"> 40 </parameter>
|
|
<parameter name="blocks"> 400 </parameter>
|
|
<parameter name="timestep"> 0.01 </parameter>
|
|
<parameter name="reconfiguration"> no </parameter>
|
|
<parameter name="nonlocalmoves"> v3 </parameter>
|
|
</qmc>
|
|
</simulation>
|