Centro Symmetry Parameter Calculation for BCC-FCC polycrystalline LAMMPS Simulations

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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

Srini