in.streitz.wolf
bee7ffaee535lammm-master-deprecated

in.streitz.wolf
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			# Streitz-Mintmire potential with alpha-alumina
			# option to use with Ewald or Wolf sum
			# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
			# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
			# Contributing authors: Ray Shan, Chris Weinberger (Sandia)

			units metal
			atom_style charge
			dimension 3
			boundary p p p

			read_data data.streitz

			group type1 type 1
			compute charge1 type1 property/atom q
			compute q1 type1 reduce ave c_charge1
			group type2 type 2
			compute charge2 type2 property/atom q
			compute q2 type2 reduce ave c_charge2

			variable qcat equal 2.8
			variable qani equal -${qcat}*count(type1)/count(type2)
			set group type1 charge ${qcat}
			set group type2 charge ${qani}
			variable qsum equal count(type1)c_q1+count(type2)c_q2

			# Ewald sum for coul/streitz
			#pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
			#kspace_style ewald 1e-6

			# Wolf sum for coul/streitz
			pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy

			pair_coeff * * coul/streitz AlO.streitz Al O
			pair_coeff * * eam/alloy AlO.eam.alloy Al O

			neighbor 1.0 bin
			neigh_modify every 10 delay 0 check yes
			timestep 0.0004

			thermo_style custom step temp etotal pe evdwl ecoul elong &
			c_q1 c_q2 v_qsum press spcpu
			thermo_modify norm yes
			thermo 10

			velocity all create 300.0 42128
			fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
			fix 2 all nve

			run 100