thanks sir .but today i have tried about my problem and get the result because the atomic positions are so sensitive to the symmetry.....
Bhabyadarsan Sahoo (Lipun) Scientific Officer - D , Applied Physics Division, Bhabha Atomic Research Center, Mumbai - 400085, India. On Tue, Jul 22, 2014 at 1:38 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140722/97e3cc6c/attachment.html
