Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/doc/compute_centro_atom.html
b704a82dafc5lammps-icms

Last Change
Raw File

compute_centro_atom.html
View Options

<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>compute centro/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID centro/atom
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>centro/atom = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all centro/atom
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the centro-symmetry parameter for
each atom in a group. This can be output via the <A HREF = "dump.html">dump
custom</A> command.
</P>
<P>This parameter is computed using the following formula from
<A HREF = "#Kelchner">(Kelchner)</A>
</P>
<CENTER><IMG SRC = "Eqs/centro_symmetry.jpg">
</CENTER>
<P>where the 12 nearest neighbors are found and Ri and Ri+6 are the
vectors from the central atom to the opposite pair of nearest
neighbors. In solid state systems this is a useful measure of the
local lattice disorder around an atom and can be used to characterize
whether the atom is part of a perfect lattice, a local defect (e.g. a
dislocation or stacking fault), or at a surface.
</P>
<P>The neighbor list needed to compute this quantity is constructed each
time the calculation is performed (i.e. each time a snapshot of atoms
is dumped). Thus it can be inefficient to compute/dump this quantity
too frequently or to have multiple compute/dump commands, each of a
<I>centro/atom</I> style.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B> none
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Kelchner"></A>
<P><B>(Kelchner)</B> Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998).
</P>
</HTML>
c4science · Help