Homec4science
Diffusion lammps (HEAD -> master) Browse

lammps/doc/compute_centro_atom.html
0cc1d090f44eHEAD -> master

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. In solid-state systems the centro-symmetry
parameter 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 value of the centro-symmetry parameter will be 0.0 for atoms not
in the specified compute group.
</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 (for fcc lattices) and Ri and
Ri+6 are the vectors from the central atom to the opposite pair of
nearest neighbors. Atoms not in the group are included in the 12
neighbors used in this calculation.
</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>Output info:</B>
</P>
<P>This compute calculates a scalar quantity for each atom, which can be
accessed by any command that uses per-atom computes as input. See
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
output options.
</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