[QE-users] symmetry error in phonon output file

[Anindya Bose]

Dear Sir,
You are absolutely correct,I am getting exactly these symmetries.But
transformation into D2h symmetries making the result incorrect and
unphysical.Please tell me how to resolve this.
Thanks and regards,
Anindya Bose

On Tuesday, September 11, 2018, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> 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 <anindya at iiita.ac.in> 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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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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