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Dear Admin and VASP users,

How the bond between two atoms is defined in VASP or any plane-wave code? Related question is how we can define that some bond is broken?

Is it related to the wavefunction or charge density overlap between two atoms which are forming bond? If yes then does breaking of bond mean no overlap?

Thanks in advance,

regards,
PS

A bond does not depend on the basis set used for the description of bonding.
There is nothing like vasp-definition of the bond.
The overlap is a feature typical only for the covalet bonding.
To evaluate bond-breaking one can use e.g. the comparison of the interatomic distance
with the typical bond distance.

Dear Admin,

Thank you for the reply.

Best regards,
PS