in.SiC
b826d2958ef1lammm-master-deprecated

in.SiC
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			variable sname index SiC
			variable nstep equal 100

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C
			pair_coeff * *
			pair_coeff 1 s 0.320852 2.283269 0.814857
			pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621

			communicate single vel yes

			neigh_modify one 4000 page 40000

			compute energies all pair eff/cut
			variable eke equal c_energies[1]
			variable epauli equal c_energies[2]
			variable ecoul equal c_energies[3]
			variable erres equal c_energies[4]
			variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4]

			thermo ${nstep}
			thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres
			thermo_modify format float %16.8f
			thermo_modify lost warn norm yes flush yes

			# Minimization

			min_style cg
			dump 1 all xyz ${nstep} ${sname}.min.xyz
			dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
			dump 3 all custom ${nstep} ${sname}.data.restart id type q spin eradius x y z
			min_modify line quadratic
			minimize 0 1e-8 100000 1000000