in.comb.Si.elastic
e368acdaeb22master

in.comb.Si.elastic
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			# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg

			units metal
			atom_style charge
			dimension 3
			boundary p p p

			lattice diamond 5.431
			region box block 0 4 0 4 0 4
			create_box 1 box
			create_atoms 1 box
			mass 1 29.0
			change_box all triclinic

			velocity all create 1.0 277387

			pair_style comb
			pair_coeff * * ffield.comb Si

			neighbor 0.5 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all box/relax aniso 0.0 vmax 0.001
			timestep 0.00020

			thermo_style custom step temp etotal pe evdwl ecoul &
			#lx ly lz vol pxx pyy pzz
			thermo_modify norm yes
			thermo 1
			minimize 1.0e-14 1.0e-20 1000 10000
			min_modify dmax 0.2 line quadratic

			unfix 1
			run 1

			### copy lines after this to any input script for elastic calculations ###
			## Elastic constants calculations: strain box, measure box stress
			## strain x, measure s_x, s_y, s_z, s_yz:
			## calculates C11, C12, C13 and C14

			fix 2 all deform 1 x scale 1.0001 remap x
			compute perfx all stress/atom NULL pair
			compute fx all reduce sum &
			c_perfx[1] c_perfx[2] c_perfx[3] &
			c_perfx[4] c_perfx[5] c_perfx[6]
			thermo_style custom step lx ly lz xy xz yz &
			c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
			run 10

			## strain z, measure s_z: calculates C33

			fix 2 all deform 1 z scale 1.0001 remap x
			compute perfz all stress/atom NULL pair
			compute fz all reduce sum &
			c_perfz[1] c_perfz[2] c_perfz[3] &
			c_perfz[4] c_perfz[5] c_perfz[6]
			thermo_style custom step lx ly lz xy xz yz &
			c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
			run 10

			## strain yz, measure s_yz: calculates C44

			fix 2 all deform 1 yz erate 0.0001 remap x
			compute perfyz all stress/atom NULL pair
			compute fyz all reduce sum &
			c_perfyz[1] c_perfyz[2] c_perfyz[3] &
			c_perfyz[4] c_perfyz[5] c_perfyz[6]
			thermo_style custom step lx ly lz xy xz yz &
			c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
			run 10

			## strain xy, measure s_xy: calculates C66

			fix 2 all deform 1 xy erate 0.0001 remap x
			compute perfxy all stress/atom NULL pair
			compute fxy all reduce sum &
			c_perfxy[1] c_perfxy[2] c_perfxy[3] &
			c_perfxy[4] c_perfxy[5] c_perfxy[6]
			thermo_style custom step lx ly lz xy xz yz &
			c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
			run 10

lammps/examples/comb/in.comb.Si.elastice368acdaeb22master

in.comb.Si.elasticView Options

lammps/examples/comb/in.comb.Si.elastic
e368acdaeb22master

in.comb.Si.elastic
View Options