Warning used in the aenet process

[AlienMarkWong]

Dear author:

     When I ues aenet, I always have this warning “ Warning: an atom in the neighbor list is identical to the central atom (sf_fingerprint)”, but I can't understand this, I hope to get you help. Very many thanks for you.

    Sincerely

    AlienMarkWong

[Nongnuch Artrith]

Dear AlienMarkWong,

This warning means that aenet detected two atoms that have identical coordinates (considering periodic boundary conditions).  In other words, the warning indicates that something might be wrong with the atomic structure.  There could also be a problem with the structural fingerprint: Are you using Behler-Parrinello symmetry functions or the Chebyshev descriptor?   And would you mind sharing the XSF file for which you get the warning?

Best,
Nong

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