[Pw_forum] Bond Order criteria in plane wave basis

[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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