mirror of https://github.com/QMCPACK/qmcpack.git
131 lines
6.0 KiB
XML
131 lines
6.0 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-S2-dmc" series="1">
|
|
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
|
DMC for NiO-fcc-S2-tw0
|
|
</application>
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
|
|
<random seed="49154"/>
|
|
<qmcsystem>
|
|
<simulationcell>
|
|
<parameter name="lattice">
|
|
3.94055 3.94055 7.8811
|
|
3.94055 3.94055 -7.8811
|
|
-3.94055 3.94055 0
|
|
</parameter>
|
|
<parameter name="bconds">p p p </parameter>
|
|
<parameter name="LR_dim_cutoff">15</parameter>
|
|
</simulationcell>
|
|
</qmcsystem>
|
|
<particleset name="i" size="8">
|
|
<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">
|
|
0.75 0.25 0
|
|
0.75 0.75 0.5
|
|
0.25 0.75 0
|
|
0.25 0.25 0.5
|
|
0 0 0
|
|
0 0.5 0.5
|
|
0.5 0.5 0
|
|
0.5 0 0.5
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
O O O O Ni Ni Ni Ni
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="i">
|
|
<group name="u" size="48">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="48">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<determinantset type="einspline" href="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S2.h5" source="i" tilematrix="1 0 0 0 1 1 0 1 -1" twistnum="-1" gpu="yes" meshfactor="0.9" precision="single" twist="0 0 0">
|
|
<slaterdeterminant>
|
|
<determinant id="updet" size="48" ref="updet">
|
|
<occupation mode="ground" spindataset="0">
|
|
</occupation>
|
|
</determinant>
|
|
<determinant id="downdet" size="48" 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="2.786390">
|
|
<coefficients id="uu" type="Array"> 0.234640575 0.1846886226 0.1427586205 0.1083119352 0.08052638206 0.05790688309 0.03928040756 0.02432600964 0.01247779878 0.005246890101</coefficients>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" size="10" rcut="2.786390">
|
|
<coefficients id="ud" type="Array"> 0.3381086127 0.2399379018 0.1751276672 0.1304162353 0.09632425901 0.06883277705 0.04615358993 0.02801161206 0.01404870185 0.005837695667</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
|
|
<correlation elementType="O" cusp="0.0" size="10" rcut="2.786390">
|
|
<coefficients id="O" type="Array"> -0.3785218769 -0.3571030158 -0.3234071008 -0.2781890613 -0.2285312881 -0.1826024623 -0.1440669387 -0.1027059364 -0.06271019941 -0.0317928424</coefficients>
|
|
</correlation>
|
|
<correlation elementType="Ni" cusp="0.0" size="10" rcut="2.786390">
|
|
<coefficients id="Ni" type="Array"> -1.698251511 -1.625904789 -1.463043662 -1.224936521 -0.9638532833 -0.7144734009 -0.4946076005 -0.3106998983 -0.1656202083 -0.07465271393</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="Ni" href="${PP_DIR}/Ni.opt.xml"/>
|
|
<pseudo elementType="O" href="${PP_DIR}/O.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>
|