Centro Symmetry Parameter Calculation for BCC-FCC polycrystalline LAMMPS Simulations

Dear All:

I was unable to find answers to this in the mailing list archive.

LAMMPS manual states,

  1. N is an input parameter, which should be set to correspond to the number of nearest neighbors in the underlying lattice of atoms. If the keyword fcc or bcc is used, N is set to 12 and 8 respectively.”

  2. “If the atom does not have N neighbors (within the potential cutoff), then its centro-symmetry parameter is set to 0.0.”

I have a LAMMPS box with BCC-FCC crystals forming an interface. Thus, how do I specify CSP compute command in the input file?

Thank you