mirror of https://github.com/QMCPACK/qmcpack.git
102 lines
3.0 KiB
XML
102 lines
3.0 KiB
XML
<?xml version="1.0"?>
|
|
<?iotk version="1.2.0"?>
|
|
<?iotk file_version="1.0"?>
|
|
<?iotk binary="F"?>
|
|
<qmcsystem>
|
|
<simulationcell name="global">
|
|
<parameter name="lattice" units="bohr">
|
|
11.783949990000000 0.000000000000000 0.000000000000000
|
|
0.000000000000000 11.783949990000000 0.000000000000000
|
|
0.000000000000000 0.000000000000000 11.783949990000000
|
|
</parameter>
|
|
<parameter name="reciprocal" units="2pi/bohr">
|
|
0.084861188383234 0.000000000000000 0.000000000000000
|
|
0.000000000000000 0.084861188383234 0.000000000000000
|
|
0.000000000000000 0.000000000000000 0.084861188383234
|
|
</parameter>
|
|
<parameter name="bconds">
|
|
p p p
|
|
</parameter>
|
|
<parameter name="LR_dim_cutoff">
|
|
15
|
|
</parameter>
|
|
</simulationcell>
|
|
<particleset name="ion0" size="24">
|
|
<group name="O">
|
|
<parameter name="charge">
|
|
6.00000000000000
|
|
</parameter>
|
|
</group>
|
|
<group name="H">
|
|
<parameter name="charge">
|
|
1.00000000000000
|
|
</parameter>
|
|
</group>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
O
|
|
O
|
|
O
|
|
O
|
|
O
|
|
O
|
|
O
|
|
O
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
H
|
|
</attrib>
|
|
<attrib name="position" datatype="posArray" condition="0">
|
|
10.086259949160750 10.754093267108921 11.473666649621959
|
|
4.332869607145925 10.756088830136330 10.788829980666220
|
|
9.535291658334440 4.277908573688120 5.833079190990880
|
|
10.437113026406630 10.693269308555690 5.498822864601699
|
|
10.159168057164839 5.136780771292175 0.071056567906741
|
|
4.321019492350706 5.097028983481170 11.230432140864149
|
|
4.170502883682478 11.699623742991969 5.006547620324619
|
|
4.107685621250019 5.911749494143493 5.076385924559006
|
|
8.345901800568306 11.454087735165841 11.496845506193200
|
|
2.528981999094896 11.135920617518750 11.136814622451340
|
|
7.712683342863836 4.715112858071322 5.912623783549680
|
|
0.498044200396210 10.941786763528860 5.266382408949336
|
|
11.369279100062849 6.355463865641019 0.825919985688620
|
|
3.978128007946879 3.254147386457749 11.305190748207121
|
|
5.892558408076616 11.294679413308391 4.382111185747545
|
|
3.911328621996728 7.665725697762235 4.440471302855904
|
|
10.485325580401550 10.422084265258009 1.492462522125396
|
|
4.353562403469608 8.934491843573976 10.340798478593690
|
|
9.563798098264028 2.443454668506229 5.441489797934898
|
|
10.299399798656109 9.170140669320928 6.585326530183364
|
|
10.686446176885820 4.998795337572825 10.059926112732390
|
|
5.788153822661331 5.350648248130216 0.587784094051819
|
|
4.074420739602926 1.788192193558541 4.944750278560829
|
|
2.837692456750657 5.762601958136318 6.449065193271841
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" random_source="ion0">
|
|
<group name="u" size="32">
|
|
<parameter name="charge">
|
|
-1
|
|
</parameter>
|
|
</group>
|
|
<group name="d" size="32">
|
|
<parameter name="charge">
|
|
-1
|
|
</parameter>
|
|
</group>
|
|
</particleset>
|
|
</qmcsystem>
|
|
|