[Pw_forum] Finding bond order inside the crystal

Saied Md Pratik spsmd at iacs.res.in
Mon Jul 14 17:46:13 CEST 2014


Dear all,
 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? Any help is highly appreciated.
Thanking you.
Pratik
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