kim_init Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 metal unit_conversion_mode # Isolated atom energy for this species in eV (computed in a separate LAMMPS calculation) variable isolated_atom_energy equal 0 # Define looping variables variable loopcount loop 54 variable latticeconst index 3.648740 3.404260 3.252741 3.142655 3.056140 2.984862 2.924249 2.871520 2.824859 2.783013 2.745079 2.710389 2.678431 2.648806 2.621196 2.595345 2.571042 2.548112 2.526408 2.505806 2.486199 2.467495 2.449615 2.432490 2.415177 2.397336 2.378933 2.359933 2.340295 2.319974 2.298922 2.277083 2.254398 2.230797 2.206204 2.180530 2.153678 2.125534 2.095967 2.064824 2.031931 1.997076 1.960012 1.920439 1.877993 1.832225 1.782568 1.728301 1.668479 1.601835 1.526608 1.440257 1.338913 1.216250 # Periodic boundary conditions along all three dimensions boundary p p p neigh_modify one 4000 # Create a sc lattice using a single conventional (orthogonal) unit # cell with a lattice constant from the 'latticeconst' variable defined on line 15 above variable latticeconst_converted equal ${latticeconst}*${_u_distance} lattice sc ${latticeconst_converted} region box block 0 1 0 1 0 1 units lattice create_box 1 box create_atoms 1 box mass 1 1.0 # Mass inconsequential since we're not performing time integration kim_interactions V # Variables used to rescale the box parameters, positions and forces so that the # quantities in the thermo output and dumpfile are in the original metal units # (Angstroms and eV/Angstrom) even if we're running with a Simulator Model that uses # different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable xlo_metal equal xlo/${_u_distance} variable xhi_metal equal xhi/${_u_distance} variable ylo_metal equal ylo/${_u_distance} variable yhi_metal equal yhi/${_u_distance} variable zlo_metal equal zlo/${_u_distance} variable zhi_metal equal zhi/${_u_distance} variable xy_metal equal xy/${_u_distance} variable xz_metal equal xz/${_u_distance} variable yz_metal equal yz/${_u_distance} variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_u_pressure} variable pyy_metal equal pyy/${_u_pressure} variable pzz_metal equal pzz/${_u_pressure} variable pxy_metal equal pxy/${_u_pressure} variable pxz_metal equal pxz/${_u_pressure} variable pyz_metal equal pyz/${_u_pressure} variable x_metal atom x/${_u_distance} variable y_metal atom y/${_u_distance} variable z_metal atom z/${_u_distance} variable fx_metal atom fx/${_u_force} variable fy_metal atom fy/${_u_force} variable fz_metal atom fz/${_u_force} # Set what thermodynamic information to print to log thermo_style custom step atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal & v_pe_metal press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal & v_pxy_metal v_pxz_metal v_pyz_metal thermo 10 # Print every 10 steps # Set what information to write to dump file dump dumpid all custom 10 output/lammps.dump id type v_x_metal v_y_metal v_z_metal & v_fx_metal v_fy_metal v_fz_metal dump_modify dumpid format line "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f" # Compute the energy and forces for this lattice spacing run 0 # Calculate cohesive energy variable natoms equal "count(all)" variable ecohesive equal "v_pe_metal/v_natoms - v_isolated_atom_energy" # Output cohesive energy and equilibrium lattice constant print "Cohesive energy: ${ecohesive} eV/atom" # Queue next loop clear # Clear existing atoms, variables, and allocated memory next latticeconst # Increment latticeconst to next value next loopcount # Increment loopcount to next value jump SELF # Reload this input script with the new variable values