lammps/src/USER-ACKLAND8f02ff3b29a0master
README
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