Can you use lattice>create_box>create_atoms to generate a group of boundary atoms, unset the lattice, and then use read_data to read in the internal atoms? How would the atom numbering be handled in that case?
Thanks,
Fred
Can you use lattice>create_box>create_atoms to generate a group of boundary
atoms, unset the lattice, and then use read_data to read in the internal
atoms? How would the atom numbering be handled in that case?
i don't think that this would work, but you should be
able to run create_atoms *after* read data. you just
have to make certain, that the data file defines the
correct number of atom types.
axel.
Yes, makes sense. Possibly a bit on of a conundrum on the types though. Thanks, Fred
Axel is correct - using create_atoms as many times as you
like after read_data is fine. This is b/c read_data effectively
performs both a create_box and reads the atoms. The data
file can specify any value you like for atom types - it can be
greater than the # of types actually in the file.
Steve