started on W_l

examples/steinhardt/in.bcc

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+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+region		box block 0 3 0 3 0 3
+create_box	1 box
+create_atoms	1 box
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_coeff	* * 1.0 1.0 ${rcut}
+
+# initial velocities
+
+velocity     all create 5.0 482748
+fix	     1 all nve
+
+# 8 neighbors, perfect crystal
+
+compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 8
+compute 	avqn all reduce ave c_qn[*] 
+
+thermo_style    custom step temp epair etotal c_avqn[*]
+
+run		0
+
+# 14 neighbors, perfect crystal dynamically melting
+
+uncompute       qn
+compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 14
+
+timestep	0.003
+thermo		1
+
+run		20

examples/steinhardt/in.fcc

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+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+region		box block 0 3 0 3 0 3
+create_box	1 box
+create_atoms	1 box
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_coeff	* * 1.0 1.0 ${rcut}
+
+# initial velocities
+
+velocity     all create 5.0 482748
+fix	     1 all nve
+
+# 12 neighbors, perfect crystal dynamically melting
+
+compute 	qn all orientorder/atom # degrees 5 4 6 8 10 12 nnn 12
+compute 	avqn all reduce ave c_qn[*] 
+
+timestep	0.003
+thermo_style    custom step temp epair etotal c_avqn[*]
+thermo		1
+
+run		20