clean-up of example files

# 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

# 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/table 100000 0.2

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

# test Vashishta potential for quartz

units		metal

boundary	p p p

atom_style	atomic

read_data	data.quartz

replicate       4 4 4

velocity	all create 2000.0 277387 mom yes

displace_atoms	all move 0.05 0.9 0.4 units box

pair_style 	vashishta

pair_coeff	* *  SiO.1990.vashishta Si O

neighbor	0.3 bin

neigh_modify	delay 10

fix		1 all nve

thermo		10

timestep	0.001

#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz

#dump_modify	1 element Si O

run		100

# test Vashishta potential for quartz

units		metal

boundary	p p p

variable	ntable index 100000

atom_style	atomic

read_data	data.quartz

replicate       4 4 4

velocity	all create 2000.0 277387 mom yes

displace_atoms	all move 0.05 0.9 0.4 units box

pair_style 	vashishta/table ${ntable} 0.2

pair_coeff	* *  SiO.1990.vashishta Si O

neighbor	0.3 bin

neigh_modify	delay 10

fix		1 all nve

thermo		10

timestep	0.001

#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz

#dump_modify	1 element Si O

run		100