############################# #### Initialization ##### ############################# # bulk STO units metal # Angstroms, femtoseconds, eV atom_style charge atom_modify map array sort 0 0.0 boundary p p p ############################################ ### Creates a thin film over a substrate ### ############################################ region whole block 0.000000 39.1 0.000000 39.1 0.000000 39.1 units box create_box 3 whole lattice custom 3.91 basis 0.0 0.0 0.0 create_atoms 1 region whole lattice custom 3.91 basis 0.5 0.5 0.5 create_atoms 2 region whole lattice custom 3.91 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 create_atoms 3 region whole replicate 2 2 2 ############################# #### Potential ##### ############################# # Masses mass 1 87.6200 mass 2 47.8670 mass 3 15.9990 set type 1 charge 1.84 set type 2 charge 2.36 set type 3 charge -1.4 # Using the potential used by Roger De Souza et al kspace_style pppm 1e-4 pair_style buck/coul/long 12 pair_coeff 1 1 0.0 1.0 0.0 10.0 pair_coeff 1 2 0.0 1.0 0.0 10.0 pair_coeff 1 3 1769.51 0.319894 0.0 10.0 pair_coeff 2 2 0.0 1.0 0.0 10.0 pair_coeff 2 3 14567.4 0.197584 0.0 10.0 pair_coeff 3 3 6249.17 0.231472 0.00 10.0 neighbor 2.0 bin # Skin size #################### ### Settings ### #################### minimize 0.0 0.01 10000 100000 group vacancy id 37146 delete_atoms group vacancy set type 2 charge 2.359825 minimize 0.0 0.01 10000 100000 dump 1 all xyz 1 positions.xyz dump_modify 1 element Sr Ti O run 0 fix 1 all neb 10.0 min_style quickmin timestep 0.001 #Timestep (ps) neb 0.0 0.1 1000 500 50 final final.xyz