On Jan 5, 2012, at 22:00 , Payam Norouzzadeh wrote: > I'm interested to know if QE can recognize the space groups of > structures or not?
it recognizes the symmetry (if present) but it doesn't associate it to a specific space group > if no how the structural symmetries of crystals are kept during > relaxation procedure? > Is it possible that relaxation process change the space group number? structural optimization using forces doesn't break symmetry, by construction (except for numerical noise) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
