These symmetries?
Calculation of q = 0.0000000 0.0000000 0.0000000
Mode symmetry, D_6h(6/mmm) point group
Calculation of q = 0.0000000 0.1443376 0.0000000
Mode symmetry, C_2v (mm2) point group
Calculation of q = 0.0000000 0.2886751 0.0000000
Mode symmetry, C_2v (mm2) point group
Calculation of q = 0.0000000 0.4330127 0.0000000
Mode symmetry, C_2v (mm2) point group
Calculation of q = 0.0000000 -0.5773503 0.0000000
Mode symmetry, D_2h (mmm) point group
Calculation of q = 0.1250000 0.2165064 0.0000000
Mode symmetry, C_2v (mm2) point group
"Mode symmetry" means symmetry subgroup that leaves that wave-vector q
unchanged.
On Tue, Sep 11, 2018 at 9:02 AM, Anindya Bose <[email protected]> wrote:
> Dear Experts,
> While doing the phonon calculation of Graphene,I am getting a symmetry
> error in my ph.out files.Initially the file ph.out showing the correct
> symmetry of the material(e.g. Graphene D_6h point group symmetry) but after
> some interval it is showing some erroneous point group symmetry D_2h.I am
> very much confused with this absurd result.What should I do here?I have
> played with conv_threshold (tried to reduce)but I was unsuccessful.How can
> I resolve this problem? A copy of ph.out file is enclosed with this mail. I
> will be waiting for a positive suggestion.
>
> Thanks and regards,
> Anindya Bose
> Research Fellow,
> Indian Institute of Information Technology,Allahabad
>
>
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