[lammps-users] Diamond lattice structure

Hello Lammps users,

I am wondering how to generate a diamond lattice structure in Lammps. Any suggestions or code to implement the diamond lattice structure in lammps would be helpful.

Thanks,
Peri.

I think all you need to do is extend the code in create_atoms.cpp
in a couple places with the basis set for a diamond lattice (as it
appears in a cubic unit cell):

I.e. where this is:

  } else if (style == HEX) {
    add_atom(ifull,jfull,kfull);
    add_atom(ihalf,jhalf,kfull);

add this:

  } else if (style == DIAMOND) {
    add_atom(ifull,jfull,kfull);
    add_atom(ifull,jhalf,khalf);
    add_atom(ihalf,jfull,khalf);
    add_atom(ihalf,jhalf,kfull);
    add_atom(iquarter,jquarter,kquarter);
    add_atom(iquarter,jthreequarter,kthreequarter);
    add_atom(ithreequarter,jquarter,kthreequarter);
    add_atom(ithreequarter,jthreequarter,kquarter);

Steve