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
