On Fri, 2013-06-14 at 13:09 +0000, saqib javed wrote: > Furthermore the initial symmetry for both cases as written > at start of output reads the same > > 2 Sym. Op. (with inversion)
that is: Identity + Inversion. So these two symmetries will be kept during optimization, because forces and stresses are symmetrized. All others symmetries may be broken by numerical noise (but if the system doesn't want to distort, it will stay close to a more symmetric state) P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
