forked from lijiext/lammps
89 lines
2.5 KiB
Plaintext
89 lines
2.5 KiB
Plaintext
# Steinhardt-Nelson bond orientational order parameters for FCC
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variable rcut equal 3.0
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boundary p p p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice fcc 1.0
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region box block 0 3 0 3 0 3
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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# LJ potentials
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pair_style lj/cut ${rcut}
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pair_coeff * * 1.0 1.0 ${rcut}
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# 12 neighbors, perfect crystal
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compute qlwlhat all orientorder/atom wl/hat yes
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compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
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compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
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thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*]
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run 0
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# check Q_l values
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print " "
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print "*******************************************************************"
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print " "
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print "Comparison with reference values of Q_l "
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print " [Table I in W. Mickel, S. C. Kapfer,"
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print " G. E. Schroeder-Turkand, K. Mecke, "
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print " J. Chem. Phys. 138, 044501 (2013).]"
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print " "
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variable q4ref equal 0.190
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variable q6ref equal 0.575
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variable q8ref equal 0.404
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variable q10ref equal 0.013
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variable q12ref equal 0.600
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variable q4 equal c_avql[1]
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variable q6 equal c_avql[2]
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variable q8 equal c_avql[3]
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variable q10 equal c_avql[4]
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variable q12 equal c_avql[5]
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print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
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print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
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print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
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print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
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print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
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# check W_l_hat values
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print " "
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print "Comparison with reference values of W_l_hat"
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print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
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print " Phys. Rev. B 28, 784 (1983).]"
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print " "
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variable w4hatref equal -0.159316
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variable w6hatref equal -0.013161
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variable w8hatref equal 0.058454
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variable w10hatref equal -0.090128
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variable w4hat equal c_avwlhat[1]
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variable w6hat equal c_avwlhat[2]
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variable w8hat equal c_avwlhat[3]
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variable w10hat equal c_avwlhat[4]
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print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
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print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
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print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
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print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
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print " "
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print "*******************************************************************"
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print " "
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