[QE-users] Error related to point group symmetry

[Anindya Bose]

Dear Experts,
Please suggest me a way to resolve this issue.

Thanks and regards,
Anindya Bose

On Monday, July 23, 2018, Anindya Bose <anindya at iiita.ac.in> wrote:
> Dear Experts,
> I am facing a problem with point group symmetry error.Actually While
doing the vc-relax and scf calculation of Graphene, my relax.out and
scf.out file gives wrong point group information D_2h(mmm) rather than
d3h(the correct one) and even my scf.out and ph.out showing a wrong point
group information C_s(m).
>
> The results are enclosed in the following(relax.out)
>     point group C_s (m)
>      there are  2 classes
>      the character table:
>
>        E     s
> A'     1.00  1.00
> A''    1.00 -1.00
>
>      the symmetry operations in each class and the name of the first
element:
>
>      E        1
>           identity
>      s        2
>           inv. 180 deg rotation - cart. axis [0,0,1]
>
>
> I have tried a lot to change my structure but I am still unable to
resolve this issues.If anyone faced the same issue related to point group
symmetry error then please help me to solve this difficulty.I will be
waiting for the response.
> Thanks and regards,
> Anindya Bose
> Research Fellow,
> Indian Institute of Information Technology Allahabad.
>
>
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