particlesets — A list of any number of particle sets.
particlesets ::= (particleset+,transform*, particlelayout?)
The particlesets element contains a number of particleset, the supercell descriptions and transformation on the particle sets
Create the particle set(s) for a given unit cell and transform the particle sets.
The following elements occur in simulation: particleset, transform, particlelayout
None
This example shows how to create Si crystalline system and expand it by 2x2x2 and translate it by (0.5, 0.5, 0.5) in the unitcell unit.
<particlesets>
<particleset name="BulkSi" size="2">
<unitcell>
<parameter name="scale" condition="AA">5.432 </parameter>
<parameter name="lattice" datatype="tensor">
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
</parameter>
<parameter name="bconds"> p p p </parameter>
</unitcell>
<attrib name="ionid" datatype="stringArray">
Si Si
</attrib>
<attrib name="position" datatype="posArray" condition="1">
0.0 0.0 0.0
0.25 0.25 0.25
</attrib>
</particleset>
<transform role="expand" target="BulkSi">
<parameter name="unitcell_grid"> 2 2 2 </parameter>
</transform>
<transform role="translate" target="BulkSi">
<parameter name="displacement" condition="unit"> 0.5 0.5 0.5 </parameter>
</transform>
</particlesets>