in.Si2H6
b826d2958ef1lammm-master-deprecated

in.Si2H6
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			# Created 2011-01-07

			# General parameters

			variable sname index Si2H6
			log ${sname}.log

			units electron
			newton on
			boundary f f f

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 1000.0 ecp 1 Si
			pair_coeff * *

			compute energies all pair eff/cut
			variable eke equal c_energies[1]
			variable epauli equal c_energies[2]
			variable estatics equal c_energies[3]
			variable errestrain equal c_energies[4]

			communicate single vel yes

			compute peratom all stress/atom
			compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
			variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

			compute effTemp all temp/eff
			compute effPress all pressure effTemp

			thermo 2
			thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
			thermo_modify temp effTemp press effPress

			# Minimization

			min_style cg
			dump 1 all xyz 2 ${sname}.min.xyz
			dump 2 all custom 2 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
			min_modify line quadratic
			minimize 0 1.0e-5 1000 10000

			undump 1
			undump 2