mirror of https://github.com/QMCPACK/qmcpack.git
410 lines
14 KiB
XML
410 lines
14 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-S64-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-S64-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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3.94055 -19.70275 15.7622
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23.6433 7.8811 0
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-3.94055 19.70275 15.7622
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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="256">
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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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0.0625 0.1875 0.1875
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0.375 0 0.375
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0.28125 0.15625 0.21875
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0.5625 0.1875 0.6875
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0.46875 0.34375 0.53125
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0.375 0.5 0.375
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0.34375 0.21875 0.65625
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0.25 0.375 0.5
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0.15625 0.53125 0.34375
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0.125 0.25 0.625
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0.0312499999999999 0.40625 0.46875
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0.5 0.125 0.25
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0.40625 0.28125 0.0937499999999999
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0.875 0 0.875
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0.78125 0.15625 0.71875
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0.6875 0.3125 0.5625
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0.59375 0.46875 0.40625
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0.5 0.625 0.25
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0.65625 0.03125 0.84375
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0.875 0.5 0.875
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0.9375 0.5625 0.3125
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0.84375 0.71875 0.15625
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0.96875 0.34375 0.0312499999999999
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0.96875 0.84375 0.0312499999999999
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0.09375 0.21875 0.40625
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0 0.375 0.25
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0.25 0.125 0
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0.4375 0.3125 0.3125
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0.34375 0.46875 0.15625
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0.25 0.625 0
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0.40625 0.03125 0.59375
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0.8125 0.1875 0.9375
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0.71875 0.34375 0.78125
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0.4375 0.8125 0.3125
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0.59375 0.21875 0.90625
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0.40625 0.53125 0.59375
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0.3125 0.6875 0.4375
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0.21875 0.84375 0.28125
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0.375 0.25 0.875
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0.28125 0.40625 0.71875
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0.1875 0.5625 0.5625
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0.09375 0.71875 0.40625
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0.75 0.125 0.5
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0.65625 0.28125 0.34375
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0.84375 0.46875 0.65625
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0.75 0.625 0.5
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0.5625 0.9375 0.1875
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0.03125 0.15625 0.96875
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0.84375 0.96875 0.65625
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0.8125 0.6875 0.9375
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0.71875 0.84375 0.78125
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0.59375 0.71875 0.90625
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0.5 0.875 0.75
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0.375 0.75 0.875
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0.28125 0.90625 0.71875
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0.15625 0.78125 0.84375
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0.0625 0.9375 0.6875
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0.0312500000000001 0.65625 0.96875
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0.6875 0.0625 0.0624999999999999
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0.96875 0.09375 0.53125
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0.875 0.25 0.375
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0.78125 0.40625 0.21875
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0.6875 0.5625 0.0625000000000001
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0.96875 0.59375 0.53125
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0.875 0.75 0.375
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0.78125 0.90625 0.21875
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0.90625 0.03125 0.0937499999999999
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0.90625 0.53125 0.0937499999999999
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0 0 0
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0.5 0 0.5
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0.40625 0.15625 0.34375
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0.3125 0.3125 0.1875
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0.28125 0.03125 0.46875
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0.1875 0.1875 0.3125
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0.09375 0.34375 0.15625
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0.0625 0.0625 0.4375
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0.625 0.125 0.375
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0.53125 0.28125 0.21875
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0.4375 0.4375 0.0624999999999999
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0.21875 0.46875 0.03125
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0 0.5 0
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0.90625 0.15625 0.84375
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0.8125 0.3125 0.6875
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0.71875 0.46875 0.53125
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0.625 0.625 0.375
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0.78125 0.03125 0.96875
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0.6875 0.1875 0.8125
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0.59375 0.34375 0.65625
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0.5 0.5 0.5
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0.40625 0.65625 0.34375
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0.5625 0.0625 0.9375
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0.46875 0.21875 0.78125
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0.375 0.375 0.625
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0.28125 0.53125 0.46875
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0.1875 0.6875 0.3125
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0.34375 0.09375 0.90625
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0.25 0.25 0.75
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0.15625 0.40625 0.59375
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0.0625 0.5625 0.4375
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0.125 0.125 0.875
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0.03125 0.28125 0.71875
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0.84375 0.09375 0.40625
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0.75 0.25 0.25
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0.65625 0.40625 0.09375
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0.9375 0.4375 0.5625
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0.84375 0.59375 0.40625
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0.75 0.75 0.25
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0.53125 0.78125 0.21875
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0.3125 0.8125 0.1875
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0.09375 0.84375 0.15625
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0.9375 0.9375 0.5625
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0.90625 0.65625 0.84375
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0.8125 0.8125 0.6875
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0.71875 0.96875 0.53125
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0.78125 0.53125 0.96875
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0.6875 0.6875 0.8125
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0.59375 0.84375 0.65625
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0.5625 0.5625 0.9375
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0.46875 0.71875 0.78125
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0.375 0.875 0.625
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0.34375 0.59375 0.90625
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0.25 0.75 0.75
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0.15625 0.90625 0.59375
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0.125 0.625 0.875
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0.0312499999999999 0.78125 0.71875
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0.96875 0.21875 0.28125
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0.875 0.375 0.125
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0.96875 0.71875 0.28125
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0.875 0.875 0.125
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0.65625 0.90625 0.0937499999999999
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0.4375 0.9375 0.0625
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0.21875 0.96875 0.0312500000000001
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0.25 0 0.25
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0.15625 0.15625 0.09375
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0.03125 0.03125 0.21875
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0.4375 0.1875 0.5625
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0.34375 0.34375 0.40625
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0.25 0.5 0.25
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0.21875 0.21875 0.53125
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0.125 0.375 0.375
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0.03125 0.53125 0.21875
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0 0.25 0.5
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0.375 0.125 0.125
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0.75 0 0.75
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0.65625 0.15625 0.59375
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0.5625 0.3125 0.4375
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0.46875 0.46875 0.28125
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0.375 0.625 0.125
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0.53125 0.03125 0.71875
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0.15625 0.65625 0.0937499999999999
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0.3125 0.0625 0.6875
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0.09375 0.09375 0.65625
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0.84375 0.34375 0.90625
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0.75 0.5 0.75
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0.65625 0.65625 0.59375
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0.5625 0.8125 0.4375
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0.625 0.375 0.875
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0.53125 0.53125 0.71875
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0.4375 0.6875 0.5625
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0.34375 0.84375 0.40625
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0.40625 0.40625 0.84375
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0.3125 0.5625 0.6875
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0.21875 0.71875 0.53125
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0.125 0.875 0.375
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0.28125 0.28125 0.96875
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0.1875 0.4375 0.8125
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0.0937500000000001 0.59375 0.65625
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0 0.75 0.5
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0.0624999999999999 0.3125 0.9375
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0.59375 0.09375 0.15625
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0.5 0.25 0
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0.875 0.125 0.625
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0.78125 0.28125 0.46875
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0.6875 0.4375 0.3125
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0.59375 0.59375 0.15625
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0.5 0.75 0
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0.96875 0.46875 0.78125
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0.875 0.625 0.625
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0.78125 0.78125 0.46875
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0.6875 0.9375 0.3125
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0.46875 0.96875 0.28125
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0.96875 0.96875 0.78125
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0.84375 0.84375 0.90625
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0.625 0.875 0.875
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0.40625 0.90625 0.84375
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0.28125 0.78125 0.96875
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0.1875 0.9375 0.8125
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0.0624999999999999 0.8125 0.9375
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0.8125 0.0625 0.1875
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0.71875 0.21875 0.0312500000000001
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0.90625 0.40625 0.34375
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0.8125 0.5625 0.1875
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0.71875 0.71875 0.03125
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0.90625 0.90625 0.34375
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0.9375 0.1875 0.0625
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0.9375 0.6875 0.0624999999999999
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni 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="1536">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="1536">
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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" source="i" href="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S64.h5" tilematrix="0 -5 1 2 0 4 2 3 -3" 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="1536" 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="1536" 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="5.5727792532">
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<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>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
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<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>
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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="4.8261684030">
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<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>
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</correlation>
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<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
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<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>
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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="Ni" href="${PP_DIR}/Ni.opt.xml"/>
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<pseudo elementType="O" href="${PP_DIR}/O.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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" 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="targetwalkers"> 32000 </parameter-->
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<!--parameter name="max_walkers"> 0 </parameter-->
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<parameter name="debug_disable_branching"> yes </parameter>
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<parameter name="warmupSteps"> 250 </parameter>
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<parameter name="timestep"> 0.001 </parameter>
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<parameter name="steps"> 5 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> yes </parameter>
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<parameter name="blocks_between_recompute"> 5 </parameter>
|
|
</qmc>
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|
</simulation>
|