[Pw_forum] Fwd: ABOUT POINT GROUP OF (Pnma) STRUCTURE

[B D SAHOO]

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
>
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