alpha_quartz_potential.mod
87e06310cb52lammps-icms

alpha_quartz_potential.mod
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			#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

			#Pair Potentials
			pair_style hybrid/overlay buck/coul/long ${cut_off} table linear 39901
			pair_coeff 1 1 buck/coul/long 0.0 1.0 0.0 #No interactions between Si atoms
			pair_coeff 1 2 buck/coul/long 18003.757200 0.205205 133.538100
			pair_coeff 2 2 buck/coul/long 1388.773000 0.362319 175.000000 #BKS interaction in PRL 64 1955 (1990)
			pair_modify shift yes
			pair_coeff 1 2 table potential_SiO2.TPF Si-O ${cut_off}
			pair_coeff 2 2 table potential_SiO2.TPF O-O ${cut_off} #See the potential file for more information
			kspace_style pppm 1.0e-4

			#Neighbor style
			neighbor 2.0 bin
			neigh_modify check yes every 1 delay 0 page 100000 one 2000