Bonds per atom.

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1

Dear all,

I am creating bonds with the create_bonds command for a fcc gold lattice
(a = 4.08 Angs). If I set the rmax = 3 Angs, which is sufficient to
include all the 12 nearest neighbours, it is sufficient to set the extra
bonds per atom equal to 6 instead of 12. Why is that?

Thanks in advance,

Eduardo

2

Dear all,

I am creating bonds with the create_bonds command for a fcc gold lattice
(a = 4.08 Angs). If I set the rmax = 3 Angs, which is sufficient to
include all the 12 nearest neighbours, it is sufficient to set the extra
bonds per atom equal to 6 instead of 12. Why is that?

because bonds are "owned" by only one of the two bond atoms and they
were by chance found for your system in a way that the owning atoms
are distributed evenly.
please note, that is only true when newton flag is enabled for bonds
(which is the default). otherwise bonds are stored with both
participating atoms.

axel.