mirror of https://github.com/QMCPACK/qmcpack.git
49 lines
1.4 KiB
XML
49 lines
1.4 KiB
XML
<?xml version="1.0"?>
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<?iotk version="1.2.0"?>
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<?iotk file_version="1.0"?>
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<?iotk binary="F"?>
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<?iotk qe_syntax="F"?>
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<qmcsystem>
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<simulationcell name="global">
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<parameter name="lattice" units="bohr">
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18.897261329999999 0.000000000000000 0.000000000000000
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0.000000000000000 18.897261329999999 0.000000000000000
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0.000000000000000 0.000000000000000 18.897261329999999
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</parameter>
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<parameter name="reciprocal" units="2pi/bohr">
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0.052917720855798 0.000000000000000 0.000000000000000
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0.000000000000000 0.052917720855798 0.000000000000000
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0.000000000000000 0.000000000000000 0.052917720855798
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</parameter>
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<parameter name="bconds">
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n n n
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</parameter>
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</simulationcell>
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<particleset name="ion0" size="1">
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<group name="O">
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<parameter name="charge">
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6.00000000000000000
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</parameter>
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</group>
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<attrib name="ionid" datatype="stringArray">
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O
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</attrib>
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<attrib name="position" datatype="posArray" condition="0">
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9.448630670000000 9.448631610000000 9.448632549999999
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</attrib>
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</particleset>
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<particleset name="e" random="yes" random_source="ion0">
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<group name="u" size="4">
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<parameter name="charge">
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-1
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</parameter>
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</group>
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<group name="d" size="1">
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<parameter name="charge">
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-1
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</parameter>
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</group>
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</particleset>
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</qmcsystem>
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