al_cell.lt
6eac9cb9bc4flammm-devel

al_cell.lt
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			# "AlCell" defines the 4-atom FCC unit cell
			# of Aluminum (with a 4.05 angstrom spacing)

			AlCell {

			# AtomID MolID(IGNORE!) AtomType Charge X Y Z

			write("Data Atoms") {
			$atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000
			$atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025
			$atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025
			$atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000
			}

			write_once("In Init") {
			units metal
			atom_style full # <- Requires each atom has a MolID and Charge.
			# This is not necessary. (Why use "full"?
			# The "full" atom style is useful if you want to
			# mix the aluminum with other molecules later.
			# Otherwise, just use "atom_style atomic", and
			# and remove the 2nd and 4th columns above.)
			pair_style eam/alloy
			}

			write_once("In Settings") {
			pair_coeff * * Al99.eam.alloy Al
			}

			write_once("Data Masses") {
			@atom:Al 27.0
			}

			} # AlCell





			# Here is an alternate way to define AlCell
			# using "scale(4.05)" to select the lattice spacing:
			#
			#FccCell {
			# write("Data Atoms") {
			# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0
			# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5
			# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5
			# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0
			# }
			# write_once("Data Masses") {
			# @atom:Al 27.0
			# }
			# write_once("In Init") {
			# units metal
			# atom_style full
			# pair_style eam/alloy
			# }
			# write_once("In Settings") {
			# pair_coeff * * Al99.eam.alloy Al
			# }
			#}
			#
			#AlCell = FccCell.scale(4.05)
			#