[QE-users] symmetry error in phonon output file

[Paolo Giannozzi]

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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