lammps/src/USER-ACKLAND

The files in this directory are a user-contributed package for LAMMPS.

The person who created these files is Gerolf Ziegenhain
(gerolf@ziegenhain.com).  Contact him directly if you have questions.

This package implements a "compute ackland/atom" command which can be
used in a LAMMPS input script.  Like other per-atom compute commands,
the results can be accessed when dumping atom information to a file,
or by other fixes that do averaging of various kinds.  See the
documentation files for these commands for details.

The Ackland computation is a means of detecting local lattice
structure around an atom, as described in G. Ackland,
PRB(2006)73:054104.

The output is a number with the following mapping:

enum{UNKNOWN,BCC,FCC,HCP,ICO};

or in other words:

0 == UNKNOWN
1 == BCC
2 == FCC
3 == HCP
4 == ICO