On Mon, 2014-07-21 at 21:29 +0530, B D SAHOO wrote: > why i am not finding the correct mode symmetry of pnma structure of > Sb2Se3 compound by calculating the phonon at gamma point.as it is a > orthorhombic structure so it should show D2h_(mmm) but it is showing > as C2h(2/m)
the scf calculation finds 4 symmetries. Is this what you expect? if not, see here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html#SECTION000600190000000000000 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
