[Pw_forum] Bond Order criteria in plane wave basis

[Giovanni La Penna]

The number of electrons shared in covalent bonds has been
calculated with plane-waves basis-set and compared to
other localized representations.
See:

http://rd.springer.com/article/10.1007/s00214-011-0955-3

At least one other group doing the same work is mentioned
there. But this measure has nothing to do with strength.

HTH
           Giovanni La Penna (CNR, Italy)

2012/11/26 <yukihiro_okuno at fujifilm.co.jp>

> Dear PWSCF users and developers.
>
> I'm now investigating some materials, and I want to
>
> know the "bond order" (or Bond Overlap Population) or COHP
>
> (like http://www.cohp.de/) between the atoms in the crystal.
>
> I know that in the plane wave calculation , it is difficult to define the
> bond overlap
>
> or bond strength. But are there some criteria to know the strength of the
> covalency,
>
> or the properties of the bond like "ionic" or "covalency" by plane wave
> method ?
>
>
> Sincerely,
>
> Yukihiro Okuno.
>
>
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