Hello all,
I am generating a block of lithium with the (110) plane oriented in the z-direction. The following simple code deck is used, but as you can see in the image, the entire block doesn’t seem to be generated. Are there glaring issues causing this? Running on 08Feb2023, and using KOKKOS with 1 MPI task and 4 OpenMP threads.
clear
units metal
dimension 3
atom_style atomic
atom_modify sort 0 0
boundary p p f
neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes
lattice bcc 3.43 orient x -1 1 0 orient y 0 0 1 orient z 1 1 0
region total block 0 15 0 15 0 30
create_box 2 total
region atoms block INF INF INF INF 1 11
create_atoms 1 region atoms
mass * 6.94
pair_style meam
pair_coeff * * library.meam Li Li.meam Li Li
min_style cg
dump minimize all atom 1 minimize110.meam
minimize 1.0e-25 1.0e-25 10000 100000
Sometimes if a lattice point lies exactly on the boundary of the input region to create_atoms, an atom may or may not be generated on it, because of floating point math; you may want to define your region such that every lattice point is (say) 0.5 angstrom within the boundary, and see if that makes a difference.
Shifting the region boundaries is one possible way to address the ambiguity of placing atoms on region boundaries. Another, often more convenient one, is to shift the origin of the lattice by a small distance, e.g. to 0.1 0.1 0.1: lattice command — LAMMPS documentation
