mirror of https://github.com/QMCPACK/qmcpack.git
35 lines
1.2 KiB
XML
35 lines
1.2 KiB
XML
<?xml version="1.0"?>
|
|
<qmcsystem>
|
|
<simulationcell>
|
|
<parameter name="lattice">
|
|
3.37316115000000e+00 3.37316115000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 3.37316115000000e+00 3.37316115000000e+00
|
|
3.37316115000000e+00 0.00000000000000e+00 3.37316115000000e+00
|
|
</parameter>
|
|
<parameter name="bconds">p p p</parameter>
|
|
<parameter name="LR_dim_cutoff">15</parameter>
|
|
</simulationcell>
|
|
<particleset name="ion0" size="2">
|
|
<group name="C">
|
|
<parameter name="charge">4</parameter>
|
|
<parameter name="valence">4</parameter>
|
|
<parameter name="atomicnumber">6</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray">
|
|
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
|
1.6865805750e+00 1.6865805750e+00 1.6865805750e+00
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
C C
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="ion0">
|
|
<group name="u" size="4">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="4">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
</qmcsystem>
|