mirror of https://github.com/QMCPACK/qmcpack.git
23 lines
1.1 KiB
XML
23 lines
1.1 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="vmcbatch_long" series="0">
|
|
<parameter name="driver_version"> batch </parameter>
|
|
</project>
|
|
<include href="C_diamond-twist-third.structure.xml"/>
|
|
<include href="C_diamond-twist-third.wfj.xml"/>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
|
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
|
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="C" href="C.BFD.xml"/>
|
|
</pairpot>
|
|
</hamiltonian>
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="blocks" > 200 </parameter>
|
|
<parameter name="steps" > 50 </parameter>
|
|
<parameter name="subSteps" > 1 </parameter>
|
|
<parameter name="timestep" > 0.1 </parameter>
|
|
<parameter name="warmupSteps" > 100 </parameter>
|
|
</qmc>
|
|
</simulation>
|