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