[QE-developers] Error related to point group symmetry

[Miguel Carvajal]

Can you please provide the complete input script used and the instructions
to reproduce the problem?



*Miguel Carvajal*   PhD
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On Tue, Jul 24, 2018 at 8:57 AM 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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