# Simple regression tests for Tersoff potentials # NOTE: These are not intended to represent real materials units metal atom_style atomic atom_modify map array boundary p p p atom_modify sort 0 0.0 # temperature variable t equal 1800.0 # cubic diamond unit cell variable a equal 5.431 lattice custom $a & a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 1.0 & basis 0.0 0.0 0.0 & basis 0.0 0.5 0.5 & basis 0.5 0.0 0.5 & basis 0.5 0.5 0.0 & basis 0.25 0.25 0.25 & basis 0.25 0.75 0.75 & basis 0.75 0.25 0.75 & basis 0.75 0.75 0.25 region myreg block 0 4 & 0 4 & 0 4 create_box 8 myreg create_atoms 1 region myreg & basis 1 1 & basis 2 2 & basis 3 3 & basis 4 4 & basis 5 5 & basis 6 6 & basis 7 7 & basis 8 8 mass * 28.06 velocity all create $t 5287287 loop geom # Equilibrate using Tersoff model for silicon pair_style tersoff pair_coeff * * Si.tersoff Si Si Si Si Si Si Si Si thermo_style custom step temp epair etotal econserve press thermo 10 fix 1 all nvt temp $t $t 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes run 100 write_restart restart.equil # Test Tersoff/Mod model for Si clear read_restart restart.equil pair_style tersoff/mod pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si thermo_style custom step temp epair etotal econserve press thermo 10 fix 1 all nvt temp $t $t 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes run 100 # Test Tersoff/Mod/C model for Si clear read_restart restart.equil newton on on pair_style tersoff/mod/c pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si thermo_style custom step temp epair etotal econserve press thermo 10 fix 1 all nvt temp $t $t 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes run 100 # Test Tersoff model for B/N/C clear read_restart restart.equil variable fac equal 0.6 change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap pair_style tersoff pair_coeff * * BNC.tersoff N N N C B B C B thermo_style custom step temp epair etotal econserve press thermo 10 fix 1 all nvt temp $t $t 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes run 100 # Test Tersoff model for B/N/C clear read_restart restart.equil variable fac equal 0.6 change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap pair_style tersoff shift 0.05 pair_coeff * * BNC.tersoff N N N C B B C B thermo_style custom step temp epair etotal econserve press thermo 10 fix 1 all nvt temp $t $t 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes run 100 shell rm restart.equil