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in.vac0-bcc
576c6315c7f1efficient_neuronet

in.vac0-bcc
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			# script for mgpt t=0 eos with unrelaxed vacancy in bcc lattice:
			# input for unrelaxed vacancy formation energy at constant atomic volume

			echo screen

			units electron
			atom_style atomic

			# Atomic volume for MGPT potential in a.u.
			variable atomic_vol equal 121.6

			# Derive effective lattice volume from atomic volume for 249-site cell
			variable lat_vol equal ${atomic_vol}*249/250

			# Derive lattice constant from lattice volume
			variable lattice_constant equal (${lat_vol}*2.0)^(1.0/3.0)

			# Create bcc lattice with 5x5x5 unit cells (250 atoms)
			lattice bcc ${lattice_constant}
			region box block 0 5 0 5 0 5
			create_box 1 box
			create_atoms 1 box

			# Remove central atom from bcc lattice to create vacancy
			region vacancy sphere 2.5 2.5 2.5 0.1 units lattice
			delete_atoms region vacancy

			# Define potential for use in simulation
			pair_style mgpt

			# Set parameters for potential:
			# parameter files atomic volume
			#pair_coeff * * parmin potin ${atomic_vol}
			pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin ${atomic_vol}

			# Create velocities at 0 K
			velocity all create 0.0 87287

			# Set neighbor list parameters
			neighbor 0.1 bin
			neigh_modify every 1 delay 0 check yes

			# Set up microcanonical integrator
			fix 1 all nve

			# Dump coordinates to file every 50 timesteps
			dump id all atom 50 dump.vac0-bcc

			# Output thermodynamical data every 10 timesteps
			thermo 10

			# Set output quantities and output format
			thermo_style custom step vol temp pe etotal press

			## Example: Output floating point number with 5 digits exponential notation.
			#thermo_modify format float %15.5e

			# Run 0 timesteps
			run 0

			# Convert energy to rydbergs and pressure to gpa

			variable natoms equal "count(all)"
			variable voltot equal "vol"
			variable atvol equal "v_voltot/v_natoms"
			variable etot equal "2.0*pe"
			variable etotry equal "v_etot/v_natoms"
			variable ptot equal "press"
			variable ptotgpa equal "v_ptot/1.0e+09"

			print "number of atoms = ${natoms}"
			print "atomic volume (a.u.) = ${atvol}"
			print "total energy (ry/atom) = ${etotry}"
			print "pressure (gpa) = ${ptotgpa}"
			print "${natoms} ${atvol} ${etot} ${ptotgpa}"
			print "${atvol} ${etotry} ${ptotgpa}"

lammps/examples/USER/mgpt/in.vac0-bcc576c6315c7f1efficient_neuronet

in.vac0-bccView Options

lammps/examples/USER/mgpt/in.vac0-bcc
576c6315c7f1efficient_neuronet

in.vac0-bcc
View Options