in.bop
e30420fc464flammm-master-deprecated

in.bop
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			# bulk CdTe via BOP

			units metal
			atom_style atomic

			lattice custom 6.82884 &
			basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 &
			basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 &
			basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 &
			basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
			region box block 0 20 0 20 0 10
			create_box 2 box
			create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2

			pair_style bop
			pair_coeff * * CdTe.bop Cd Te
			mass 1 112.4
			mass 2 127.6

			communicate single cutoff 14.7

			velocity all create 1000.0 376847 loop geom

			neighbor 0.1 bin
			neigh_modify delay 5 every 1

			fix 1 all nve

			timestep 0.001

			run 100