[Pw_forum] Finding bond order inside the crystal

[Paolo Giannozzi]

On Mon, 2014-07-14 at 21:16 +0530, Saied Md Pratik wrote:

>  I am interested to find the bond order (Mayer or Wiberg type)  in a
> molecule inside a crystal structure. Is it possible to do using
> Quantum espresso?

it is possible, it may not be straightforward. See here:
http://qe-forge.org/pipermail/pw_forum/2012-November/100381.html

P.

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222