# 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}

# 12 neighbors, perfect crystal

compute 	qlwlhat all orientorder/atom wl/hat yes
compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] 
compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]

thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]

run		0

# check Q_l values

print " "
print "*******************************************************************"
print " "
print "Comparison with reference values of Q_l "
print "   [Table I in W. Mickel, S. C. Kapfer," 
print "   G. E. Schroeder-Turkand, K. Mecke, "
print "   J. Chem. Phys. 138, 044501 (2013).]"
print " "

variable 	q4ref equal 0.190
variable 	q6ref equal 0.575
variable 	q8ref equal 0.404
variable 	q10ref equal 0.013
variable 	q12ref equal 0.600

variable 	q4 equal c_avql[1]
variable 	q6 equal c_avql[2]
variable 	q8 equal c_avql[3]
variable 	q10 equal c_avql[4]
variable 	q12 equal c_avql[5]

print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"

# check W_l_hat values

print " "
print "Comparison with reference values of W_l_hat"
print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
print "   Phys. Rev. B 28, 784 (1983).]"
print " "

variable 	w4hatref equal -0.159316
variable 	w6hatref equal -0.013161
variable 	w8hatref equal 0.058454
variable 	w10hatref equal -0.090128

variable 	w4hat equal c_avwlhat[1]
variable 	w6hat equal c_avwlhat[2]
variable 	w8hat equal c_avwlhat[3]
variable 	w10hat equal c_avwlhat[4]

print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
print " "
print "*******************************************************************"
print " "