# Define looping variables variable loopcount loop sed_numberofspacings_string variable latticeconst index sed_latticeconst_string # Define unit set and class of atomic model units metal atom_style atomic # Periodic boundary conditions along all three dimensions boundary p p p # Create a lattice with type and spacing specified by the user (referred to as "a_0" in # README.txt) using a single conventional (orthogonal) unit cell lattice sed_latticetype_string ${latticeconst} region box block 0 1 0 1 0 1 units lattice create_box 1 box create_atoms 1 box mass 1 sed_mass_string # Specify which KIM Model to use pair_style kim LAMMPSvirial sed_model_string pair_coeff * * sed_species_string # Set what thermodynamic information to print to log thermo_style custom step atoms xlo xhi ylo yhi zlo zhi pe press pxx pyy pzz pxy pxz pyz thermo 10 # Print every 10 steps # Set what information to write to dump file dump id all custom 10 output/lammps.dump id type x y z fx fy fz dump_modify id format "%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 # Define auxiliary variables to contain cohesive energy and equilibrium lattice constant variable poteng equal "c_thermo_pe" variable natoms equal "count(all)" variable ecohesive equal "v_poteng/v_natoms" # 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