in.vashishta.inp
d58dd4f15989lammm-devel

in.vashishta.inp
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			# calculate the energy volume curve for InP zincblende

			# define volume range and filename

			variable ndelta equal 100
			variable volatom_min equal 20.0
			variable volatom_max equal 29.0
			variable evsvolfile string evsvol.dat

			# set up cell

			units metal

			boundary p p p

			# setup loop variables for box volume

			variable amin equal ${volatom_min}^(1/3)*2
			variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
			variable scale equal (${delta}/v_volatom+1)^(1/3)

			# set up 8 atom InP zincblende unit cell

			lattice diamond ${amin}

			region box prism &
			0 1 &
			0 1 &
			0 1 &
			0 0 0

			create_box 2 box

			create_atoms 1 box &
			basis 5 2 &
			basis 6 2 &
			basis 7 2 &
			basis 8 2

			mass 1 114.76
			mass 2 30.98

			# choose potential

			pair_style vashishta
			pair_coeff * * InP.vashishta In P

			# setup neighbor style

			neighbor 1.0 nsq
			neigh_modify once no every 1 delay 0 check yes

			# setup output

			thermo_style custom step temp pe press vol
			thermo_modify norm no
			variable volatom equal vol/atoms
			variable eatom equal pe/atoms
			print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}

			# loop over range of volumes

			label loop
			variable i loop ${ndelta}

			change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap

			# calculate energy
			# no energy minimization needed for zincblende

			run 0
			print "${volatom} ${eatom}" append ${evsvolfile}

			next i
			jump SELF loop